tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate

C43H53FN6O7 — CID 166087171

IUPACtert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCN(C(=O)OC(C)(C)C)C5)c(-c5ccc6nc[nH]c6c5)c4)CC3)c2)CC1
InChIInChI=1S/C43H53FN6O7/c1-42(2,3)56-40(52)49-19-17-47(18-20-49)31-23-30(44)24-34(25-31)54-32-11-14-48(15-12-32)39(51)29-8-10-38(35(21-29)28-7-9-36-37(22-28)46-27-45-36)55-33-13-16-50(26-33)41(53)57-43(4,5)6/h7-10,21-25,27,32-33H,11-20,26H2,1-6H3,(H,45,46)/t33-/m0/s1
InChIKeyOEDZUDJADVDOEW-XIFFEERXSA-N
MW784.93 g/mol
LogP7.50
Rot. Bonds7

About tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate (PubChem CID 166087171) has the molecular formula C43H53FN6O7 and a molecular weight of 784.93 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate
PubChem CID166087171
Molecular FormulaC43H53FN6O7
Molecular Weight784.93 g/mol
Exact Mass784.40
IUPAC Nametert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCN(C(=O)OC(C)(C)C)C5)c(-c5ccc6nc[nH]c6c5)c4)CC3)c2)CC1
InChIInChI=1S/C43H53FN6O7/c1-42(2,3)56-40(52)49-19-17-47(18-20-49)31-23-30(44)24-34(25-31)54-32-11-14-48(15-12-32)39(51)29-8-10-38(35(21-29)28-7-9-36-37(22-28)46-27-45-36)55-33-13-16-50(26-33)41(53)57-43(4,5)6/h7-10,21-25,27,32-33H,11-20,26H2,1-6H3,(H,45,46)/t33-/m0/s1
InChIKeyOEDZUDJADVDOEW-XIFFEERXSA-N
XLogP7.50
TPSA129.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.93
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate
CID 166087152
3H-benzimidazol-5-yl-[4-(3-fluorophenoxy)piperidin-1-yl]methanone
CID 70779246
tert-butyl 4-[3-fluoro-5-[1-[4-hydroxy-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]benzoyl]piperidin-4-yl]oxyphenyl]piperazine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate
CID 166087275
[3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate
CID 175841015
[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride
CID 166087343
benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-methylpiperazine-1-carboxylate
CID 162446129
tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate
CID 22100837
3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
CID 122623246
tert-butyl 3-[4-(3H-benzimidazol-5-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 140700037
tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 122623430
5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid
CID 122634516
tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate
CID 86666498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate (CID 166087171) is tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCN(C(=O)OC(C)(C)C)C5)c(-c5ccc6nc[nH]c6c5)c4)CC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is OEDZUDJADVDOEW-XIFFEERXSA-N. The full InChI is InChI=1S/C43H53FN6O7/c1-42(2,3)56-40(52)49-19-17-47(18-20-49)31-23-30(44)24-34(25-31)54-32-11-14-48(15-12-32)39(51)29-8-10-38(35(21-29)28-7-9-36-37(22-28)46-27-45-36)55-33-13-16-50(26-33)41(53)57-43(4,5)6/h7-10,21-25,27,32-33H,11-20,26H2,1-6H3,(H,45,46)/t33-/m0/s1.
What are the key properties of tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 784.93 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 166087171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).