N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide

C27H28ClF5N8O3 — CID 155101545

About N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (PubChem CID 155101545) has the molecular formula C27H28ClF5N8O3 and a molecular weight of 643.02 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
• PubChem CID: 155101545
• Molecular Formula: C27H28ClF5N8O3
• Molecular Weight: 643.02 g/mol
• Exact Mass: 642.19
• IUPAC Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1)c1ncc(Cc2c(C(F)(F)F)n[nH]c2C(F)F)[nH]1
• InChI: InChI=1S/C27H28ClF5N8O3/c28-19-12-15(1-2-17(19)26(44)41-9-7-40(8-10-41)25(43)14-3-5-34-6-4-14)37-24(42)23-35-13-16(36-23)11-18-20(22(29)30)38-39-21(18)27(31,32)33/h1-2,12-14,22,34H,3-11H2,(H,35,36)(H,37,42)(H,38,39)
• InChIKey: OQLQGNMHWRWRGQ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 139.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.02
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (CID 155101545) is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is O=C(Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1)c1ncc(Cc2c(C(F)(F)F)n[nH]c2C(F)F)[nH]1.

What is the InChIKey of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?

The InChIKey is OQLQGNMHWRWRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF5N8O3/c28-19-12-15(1-2-17(19)26(44)41-9-7-40(8-10-41)25(43)14-3-5-34-6-4-14)37-24(42)23-35-13-16(36-23)11-18-20(22(29)30)38-39-21(18)27(31,32)33/h1-2,12-14,22,34H,3-11H2,(H,35,36)(H,37,42)(H,38,39).

What are the key properties of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide has a molecular weight of 643.02 g/mol, XLogP of 3.87, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155101545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).