N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide

C29H31ClF2N6O5 — CID 166677211

About N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 166677211) has the molecular formula C29H31ClF2N6O5 and a molecular weight of 617.05 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 166677211
• Molecular Formula: C29H31ClF2N6O5
• Molecular Weight: 617.05 g/mol
• Exact Mass: 616.20
• IUPAC Name: N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: Cn1c(-c2ccc(O)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)CC3(O)CCNCC3)CC2)c(Cl)c1
• InChI: InChI=1S/C29H31ClF2N6O5/c1-36-21(19-4-5-22(39)25(32)24(19)31)16-34-26(36)27(41)35-17-2-3-18(20(30)14-17)28(42)38-12-10-37(11-13-38)23(40)15-29(43)6-8-33-9-7-29/h2-5,14,16,33,39,43H,6-13,15H2,1H3,(H,35,41)
• InChIKey: RUXAGOANTYESMQ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 140.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.05
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide (CID 166677211) is N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide is Cn1c(-c2ccc(O)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)CC3(O)CCNCC3)CC2)c(Cl)c1.

What is the InChIKey of N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide?

The InChIKey is RUXAGOANTYESMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N6O5/c1-36-21(19-4-5-22(39)25(32)24(19)31)16-34-26(36)27(41)35-17-2-3-18(20(30)14-17)28(42)38-12-10-37(11-13-38)23(40)15-29(43)6-8-33-9-7-29/h2-5,14,16,33,39,43H,6-13,15H2,1H3,(H,35,41).

What are the key properties of N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 617.05 g/mol, XLogP of 2.77, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166677211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).