N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide

C27H25ClF5N5O3 — CID 71569345

About N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide

N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 71569345) has the molecular formula C27H25ClF5N5O3 and a molecular weight of 597.97 g/mol. Its IUPAC name is N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 71569345
• Molecular Formula: C27H25ClF5N5O3
• Molecular Weight: 597.97 g/mol
• Exact Mass: 597.16
• IUPAC Name: N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1N1CCN(CCC(F)(F)F)CC1)c1ccc(CNC(=O)c2ccc[nH]c2=O)c(F)c1F
• InChI: InChI=1S/C27H25ClF5N5O3/c28-17-4-6-20(21(14-17)38-12-10-37(11-13-38)9-7-27(31,32)33)36-26(41)18-5-3-16(22(29)23(18)30)15-35-25(40)19-2-1-8-34-24(19)39/h1-6,8,14H,7,9-13,15H2,(H,34,39)(H,35,40)(H,36,41)
• InChIKey: MAHBKQHMFRWWQT-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 97.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.97
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide (CID 71569345) is N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide is O=C(Nc1ccc(Cl)cc1N1CCN(CCC(F)(F)F)CC1)c1ccc(CNC(=O)c2ccc[nH]c2=O)c(F)c1F.

What is the InChIKey of N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide?

The InChIKey is MAHBKQHMFRWWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF5N5O3/c28-17-4-6-20(21(14-17)38-12-10-37(11-13-38)9-7-27(31,32)33)36-26(41)18-5-3-16(22(29)23(18)30)15-35-25(40)19-2-1-8-34-24(19)39/h1-6,8,14H,7,9-13,15H2,(H,34,39)(H,35,40)(H,36,41).

What are the key properties of N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide?

N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 597.97 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 71569345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).