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

C30H32ClF2N5O5 — CID 166627231

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

N-[3-chloro-4-[4-[(3S,4S)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 166627231) has the molecular formula C30H32ClF2N5O5 and a molecular weight of 616.07 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(3S,4S)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[(3S,4S)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 166627231
• Molecular Formula: C30H32ClF2N5O5
• Molecular Weight: 616.07 g/mol
• Exact Mass: 615.21
• IUPAC Name: N-[3-chloro-4-[4-[(3S,4S)-3-hydroxypiperidine-4-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)[C@H]5CCNC[C@H]5O)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C30H32ClF2N5O5/c1-37-22(19-5-6-24(43-2)26(33)25(19)32)14-35-28(37)29(41)36-17-3-4-18(21(31)13-17)30(42)38-11-8-16(9-12-38)27(40)20-7-10-34-15-23(20)39/h3-6,13-14,16,20,23,34,39H,7-12,15H2,1-2H3,(H,36,41)/t20-,23+/m0/s1
• InChIKey: FSIRRPNAPBSKLC-NZQKXSOJSA-N
• XLogP: 3.67
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.07
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[4-[(3S,4S)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 166627231) is N-[3-chloro-4-[4-[(3S,4S)-3-hydroxypiperidine-4-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-[(3S,4S)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[(3S,4S)-3-hydroxypiperidine-4-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)[C@H]5CCNC[C@H]5O)CC4)c(Cl)c3)n2C)c(F)c1F.

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

The InChIKey is FSIRRPNAPBSKLC-NZQKXSOJSA-N. The full InChI is InChI=1S/C30H32ClF2N5O5/c1-37-22(19-5-6-24(43-2)26(33)25(19)32)14-35-28(37)29(41)36-17-3-4-18(21(31)13-17)30(42)38-11-8-16(9-12-38)27(40)20-7-10-34-15-23(20)39/h3-6,13-14,16,20,23,34,39H,7-12,15H2,1-2H3,(H,36,41)/t20-,23+/m0/s1.

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

N-[3-chloro-4-[4-[(3S,4S)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 616.07 g/mol, XLogP of 3.67, 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-[(3S,4S)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166627231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).