4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide

C38H46N6O3 — CID 70682194

IUPAC4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
SMILESO=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C38H46N6O3/c45-36(42-23-17-31(18-24-42)41-21-7-2-8-22-41)34(27-28-13-15-30(16-14-28)29-9-3-1-4-10-29)40-37(46)43-25-19-32(20-26-43)44-35-12-6-5-11-33(35)39-38(44)47/h1,3-6,9-16,31-32,34H,2,7-8,17-27H2,(H,39,47)(H,40,46)/t34-/m1/s1
InChIKeyXQQODFXEFSPXTA-UUWRZZSWSA-N
MW634.83 g/mol
LogP5.43
Rot. Bonds7

About 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide

4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide (PubChem CID 70682194) has the molecular formula C38H46N6O3 and a molecular weight of 634.83 g/mol. Its IUPAC name is 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
PubChem CID70682194
Molecular FormulaC38H46N6O3
Molecular Weight634.83 g/mol
Exact Mass634.36
IUPAC Name4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
SMILESO=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C38H46N6O3/c45-36(42-23-17-31(18-24-42)41-21-7-2-8-22-41)34(27-28-13-15-30(16-14-28)29-9-3-1-4-10-29)40-37(46)43-25-19-32(20-26-43)44-35-12-6-5-11-33(35)39-38(44)47/h1,3-6,9-16,31-32,34H,2,7-8,17-27H2,(H,39,47)(H,40,46)/t34-/m1/s1
InChIKeyXQQODFXEFSPXTA-UUWRZZSWSA-N
XLogP5.43
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.83
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide (CID 70682194) is 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide is O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is XQQODFXEFSPXTA-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H46N6O3/c45-36(42-23-17-31(18-24-42)41-21-7-2-8-22-41)34(27-28-13-15-30(16-14-28)29-9-3-1-4-10-29)40-37(46)43-25-19-32(20-26-43)44-35-12-6-5-11-33(35)39-38(44)47/h1,3-6,9-16,31-32,34H,2,7-8,17-27H2,(H,39,47)(H,40,46)/t34-/m1/s1.
What are the key properties of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide?
4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 634.83 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1-oxo-3-(4-phenylphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 70682194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).