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

C29H33ClF2N6O4 — CID 156807903

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

N-[3-chloro-4-[4-[3-(dimethylamino)propanoylamino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 156807903) has the molecular formula C29H33ClF2N6O4 and a molecular weight of 603.07 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[3-(dimethylamino)propanoylamino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[3-(dimethylamino)propanoylamino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 156807903
• Molecular Formula: C29H33ClF2N6O4
• Molecular Weight: 603.07 g/mol
• Exact Mass: 602.22
• IUPAC Name: N-[3-chloro-4-[4-[3-(dimethylamino)propanoylamino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(NC(=O)CCN(C)C)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C29H33ClF2N6O4/c1-36(2)12-11-24(39)34-17-9-13-38(14-10-17)29(41)19-6-5-18(15-21(19)30)35-28(40)27-33-16-22(37(27)3)20-7-8-23(42-4)26(32)25(20)31/h5-8,15-17H,9-14H2,1-4H3,(H,34,39)(H,35,40)
• InChIKey: HKMKQJURCGPATP-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.07
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[4-[3-(dimethylamino)propanoylamino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 156807903) is N-[3-chloro-4-[4-[3-(dimethylamino)propanoylamino]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-[3-(dimethylamino)propanoylamino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[3-(dimethylamino)propanoylamino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(NC(=O)CCN(C)C)CC4)c(Cl)c3)n2C)c(F)c1F.

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

The InChIKey is HKMKQJURCGPATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF2N6O4/c1-36(2)12-11-24(39)34-17-9-13-38(14-10-17)29(41)19-6-5-18(15-21(19)30)35-28(40)27-33-16-22(37(27)3)20-7-8-23(42-4)26(32)25(20)31/h5-8,15-17H,9-14H2,1-4H3,(H,34,39)(H,35,40).

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

N-[3-chloro-4-[4-[3-(dimethylamino)propanoylamino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 603.07 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[3-(dimethylamino)propanoylamino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).