N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C30H33ClF2N6O5 — CID 165176881

About N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 165176881) has the molecular formula C30H33ClF2N6O5 and a molecular weight of 631.08 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 165176881
• Molecular Formula: C30H33ClF2N6O5
• Molecular Weight: 631.08 g/mol
• Exact Mass: 630.22
• IUPAC Name: N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)N5CCN[C@@H](CO)C5)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C30H33ClF2N6O5/c1-37-23(21-5-6-24(44-2)26(33)25(21)32)14-35-27(37)28(41)36-18-3-4-20(22(31)13-18)30(43)38-10-7-17(8-11-38)29(42)39-12-9-34-19(15-39)16-40/h3-6,13-14,17,19,34,40H,7-12,15-16H2,1-2H3,(H,36,41)/t19-/m1/s1
• InChIKey: BFFVAENFIIFKKJ-LJQANCHMSA-N
• XLogP: 2.92
• TPSA: 129.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.08
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 165176881) is N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)N5CCN[C@@H](CO)C5)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The InChIKey is BFFVAENFIIFKKJ-LJQANCHMSA-N. The full InChI is InChI=1S/C30H33ClF2N6O5/c1-37-23(21-5-6-24(44-2)26(33)25(21)32)14-35-27(37)28(41)36-18-3-4-20(22(31)13-18)30(43)38-10-7-17(8-11-38)29(42)39-12-9-34-19(15-39)16-40/h3-6,13-14,17,19,34,40H,7-12,15-16H2,1-2H3,(H,36,41)/t19-/m1/s1.

What are the key properties of N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 631.08 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 165176881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).