tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate

C31H36ClF3N8O6 — CID 169066147

IUPACtert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate
SMILESCn1c(-c2cn[nH]c2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3O)CC2)c(Cl)c1
InChIInChI=1S/C31H36ClF3N8O6/c1-30(2,3)49-29(48)43-8-7-19(23(44)16-43)28(47)42-11-9-41(10-12-42)27(46)18-6-5-17(13-21(18)32)38-26(45)25-36-15-22(40(25)4)20-14-37-39-24(20)31(33,34)35/h5-6,13-15,19,23,44H,7-12,16H2,1-4H3,(H,37,39)(H,38,45)/t19-,23-/m1/s1
InChIKeyZCEPCCFXLQVJFJ-AUSIDOKSSA-N
MW709.13 g/mol
LogP3.64
Rot. Bonds5

About tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 169066147) has the molecular formula C31H36ClF3N8O6 and a molecular weight of 709.13 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID169066147
Molecular FormulaC31H36ClF3N8O6
Molecular Weight709.13 g/mol
Exact Mass708.24
IUPAC Nametert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate
SMILESCn1c(-c2cn[nH]c2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3O)CC2)c(Cl)c1
InChIInChI=1S/C31H36ClF3N8O6/c1-30(2,3)49-29(48)43-8-7-19(23(44)16-43)28(47)42-11-9-41(10-12-42)27(46)18-6-5-17(13-21(18)32)38-26(45)25-36-15-22(40(25)4)20-14-37-39-24(20)31(33,34)35/h5-6,13-15,19,23,44H,7-12,16H2,1-4H3,(H,37,39)(H,38,45)/t19-,23-/m1/s1
InChIKeyZCEPCCFXLQVJFJ-AUSIDOKSSA-N
XLogP3.64
TPSA165.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.13
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
CID 155098468
tert-butyl (2S,4R)-2-[4-[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 155614931
tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 155098804
tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate
CID 166463535
N-[3-chloro-4-[4-[(3R,4S)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807767
tert-butyl 3-[[4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]amino]azetidine-1-carboxylate
CID 155098609
tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175919930
tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 164860096
N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 162739507
N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098880
tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 169066125
tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166474447

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate (CID 169066147) is tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate is Cn1c(-c2cn[nH]c2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3O)CC2)c(Cl)c1.
What is the InChIKey of tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is ZCEPCCFXLQVJFJ-AUSIDOKSSA-N. The full InChI is InChI=1S/C31H36ClF3N8O6/c1-30(2,3)49-29(48)43-8-7-19(23(44)16-43)28(47)42-11-9-41(10-12-42)27(46)18-6-5-17(13-21(18)32)38-26(45)25-36-15-22(40(25)4)20-14-37-39-24(20)31(33,34)35/h5-6,13-15,19,23,44H,7-12,16H2,1-4H3,(H,37,39)(H,38,45)/t19-,23-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 709.13 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 169066147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).