N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

C31H33Cl2N7O4 — CID 22945416

About N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (PubChem CID 22945416) has the molecular formula C31H33Cl2N7O4 and a molecular weight of 638.56 g/mol. Its IUPAC name is N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
• PubChem CID: 22945416
• Molecular Formula: C31H33Cl2N7O4
• Molecular Weight: 638.56 g/mol
• Exact Mass: 637.20
• IUPAC Name: N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
• SMILES: O=C(N[C@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCN(c2ccncc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C31H33Cl2N7O4/c32-23-17-20(18-24(33)28(23)41)19-26(29(42)38-15-13-37(14-16-38)21-5-9-34-10-6-21)36-30(43)39-11-7-22(8-12-39)40-27-4-2-1-3-25(27)35-31(40)44/h1-6,9-10,17-18,22,26,41H,7-8,11-16,19H2,(H,35,44)(H,36,43)/t26-/m1/s1
• InChIKey: RKORZBTUDVZFTD-AREMUKBSSA-N
• XLogP: 4.04
• TPSA: 126.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (CID 22945416) is N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is O=C(N[C@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCN(c2ccncc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

The InChIKey is RKORZBTUDVZFTD-AREMUKBSSA-N. The full InChI is InChI=1S/C31H33Cl2N7O4/c32-23-17-20(18-24(33)28(23)41)19-26(29(42)38-15-13-37(14-16-38)21-5-9-34-10-6-21)36-30(43)39-11-7-22(8-12-39)40-27-4-2-1-3-25(27)35-31(40)44/h1-6,9-10,17-18,22,26,41H,7-8,11-16,19H2,(H,35,44)(H,36,43)/t26-/m1/s1.

What are the key properties of N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide has a molecular weight of 638.56 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 22945416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).