N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide

C29H25Cl2F5N2O4 — CID 58483388

About N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide

N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide (PubChem CID 58483388) has the molecular formula C29H25Cl2F5N2O4 and a molecular weight of 631.43 g/mol. Its IUPAC name is N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
• PubChem CID: 58483388
• Molecular Formula: C29H25Cl2F5N2O4
• Molecular Weight: 631.43 g/mol
• Exact Mass: 630.11
• IUPAC Name: N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
• SMILES: CC(C)(C(=O)CCc1ccc(Cl)c(C(=O)Cc2ccc(OCC(F)F)c(C(=O)Nc3ccncc3Cl)c2)c1)C(F)(F)F
• InChI: InChI=1S/C29H25Cl2F5N2O4/c1-28(2,29(34,35)36)25(40)8-5-16-3-6-20(30)18(11-16)23(39)13-17-4-7-24(42-15-26(32)33)19(12-17)27(41)38-22-9-10-37-14-21(22)31/h3-4,6-7,9-12,14,26H,5,8,13,15H2,1-2H3,(H,37,38,41)
• InChIKey: QNSHFLYFFMRLDT-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.43
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?

The IUPAC name of N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide (CID 58483388) is N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide.

What is the SMILES notation for N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?

The canonical SMILES for N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide is CC(C)(C(=O)CCc1ccc(Cl)c(C(=O)Cc2ccc(OCC(F)F)c(C(=O)Nc3ccncc3Cl)c2)c1)C(F)(F)F.

What is the InChIKey of N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?

The InChIKey is QNSHFLYFFMRLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2F5N2O4/c1-28(2,29(34,35)36)25(40)8-5-16-3-6-20(30)18(11-16)23(39)13-17-4-7-24(42-15-26(32)33)19(12-17)27(41)38-22-9-10-37-14-21(22)31/h3-4,6-7,9-12,14,26H,5,8,13,15H2,1-2H3,(H,37,38,41).

What are the key properties of N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?

N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide has a molecular weight of 631.43 g/mol, XLogP of 7.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide is sourced from PubChem (CID 58483388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).