tert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C126H142Cl4F8N24O21 — CID 167549185

IUPACtert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCN(C(=O)OC(C)(C)C)CC5)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCNCC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C34H39ClF2N6O6.2C29H31ClF2N6O4.C23H22ClF2N5O3.C11H19NO4/c1-34(2,3)49-33(47)43-12-10-20(11-13-43)31(45)41-14-16-42(17-15-41)32(46)22-7-6-21(18-24(22)35)39-30(44)29-38-19-25(40(29)4)23-8-9-26(48-5)28(37)27(23)36;2*1-36-22(20-5-6-23(42-2)25(32)24(20)31)16-34-26(36)27(39)35-18-3-4-19(21(30)15-18)29(41)38-13-11-37(12-14-38)28(40)17-7-9-33-10-8-17;1-30-17(15-5-6-18(34-2)20(26)19(15)25)12-28-21(30)22(32)29-13-3-4-14(16(24)11-13)23(33)31-9-7-27-8-10-31;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h6-9,18-20H,10-17H2,1-5H3,(H,39,44);2*3-6,15-17,33H,7-14H2,1-2H3,(H,35,39);3-6,11-12,27H,7-10H2,1-2H3,(H,29,32);8H,4-7H2,1-3H3,(H,13,14)
InChIKeyCEMMBUCEONOBJE-UHFFFAOYSA-N
MW2622.46 g/mol
LogP17.38
Rot. Bonds24

About tert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

tert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 167549185) has the molecular formula C126H142Cl4F8N24O21 and a molecular weight of 2622.46 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID167549185
Molecular FormulaC126H142Cl4F8N24O21
Molecular Weight2622.46 g/mol
Exact Mass2618.94
IUPAC Nametert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCN(C(=O)OC(C)(C)C)CC5)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCNCC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C34H39ClF2N6O6.2C29H31ClF2N6O4.C23H22ClF2N5O3.C11H19NO4/c1-34(2,3)49-33(47)43-12-10-20(11-13-43)31(45)41-14-16-42(17-15-41)32(46)22-7-6-21(18-24(22)35)39-30(44)29-38-19-25(40(29)4)23-8-9-26(48-5)28(37)27(23)36;2*1-36-22(20-5-6-23(42-2)25(32)24(20)31)16-34-26(36)27(39)35-18-3-4-19(21(30)15-18)29(41)38-13-11-37(12-14-38)28(40)17-7-9-33-10-8-17;1-30-17(15-5-6-18(34-2)20(26)19(15)25)12-28-21(30)22(32)29-13-3-4-14(16(24)11-13)23(33)31-9-7-27-8-10-31;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h6-9,18-20H,10-17H2,1-5H3,(H,39,44);2*3-6,15-17,33H,7-14H2,1-2H3,(H,35,39);3-6,11-12,27H,7-10H2,1-2H3,(H,29,32);8H,4-7H2,1-3H3,(H,13,14)
InChIKeyCEMMBUCEONOBJE-UHFFFAOYSA-N
XLogP17.38
TPSA499.24 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002622.46
LogP ≤ 517.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Analyze tert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 156807645
3-[[1-[2-Chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 156807853
N-[[1-[2-chloro-4-[[3-(4-ethoxy-2,3-difluorophenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 153612214
N-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807443
1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 156807446
N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide
CID 156807453
1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 156807465
N-[3-chloro-4-[4-[(2S,4S)-4-ethyl-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807476
N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid
CID 156807493
N-[3-chloro-4-[4-[2-(methylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 156807499
N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807510
N-[3-chloro-4-[4-[2-(5-oxopyrrolidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807512

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of tert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 167549185) is tert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for tert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCN(C(=O)OC(C)(C)C)CC5)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCNCC4)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of tert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is CEMMBUCEONOBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClF2N6O6.2C29H31ClF2N6O4.C23H22ClF2N5O3.C11H19NO4/c1-34(2,3)49-33(47)43-12-10-20(11-13-43)31(45)41-14-16-42(17-15-41)32(46)22-7-6-21(18-24(22)35)39-30(44)29-38-19-25(40(29)4)23-8-9-26(48-5)28(37)27(23)36;2*1-36-22(20-5-6-23(42-2)25(32)24(20)31)16-34-26(36)27(39)35-18-3-4-19(21(30)15-18)29(41)38-13-11-37(12-14-38)28(40)17-7-9-33-10-8-17;1-30-17(15-5-6-18(34-2)20(26)19(15)25)12-28-21(30)22(32)29-13-3-4-14(16(24)11-13)23(33)31-9-7-27-8-10-31;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h6-9,18-20H,10-17H2,1-5H3,(H,39,44);2*3-6,15-17,33H,7-14H2,1-2H3,(H,35,39);3-6,11-12,27H,7-10H2,1-2H3,(H,29,32);8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
tert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 2622.46 g/mol, XLogP of 17.38, 24 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;bis(N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 167549185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).