N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide

C26H27F6N3O2 — CID 73034400

About N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide

N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide (PubChem CID 73034400) has the molecular formula C26H27F6N3O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
• PubChem CID: 73034400
• Molecular Formula: C26H27F6N3O2
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.20
• IUPAC Name: N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
• SMILES: CC(C)(F)CC(NC(c1ccc(-c2ccc(C(O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C26H27F6N3O2/c1-24(2,29)13-19(23(37)35-25(14-33)11-12-25)34-21(26(30,31)32)18-9-5-16(6-10-18)15-3-7-17(8-4-15)20(36)22(27)28/h3-10,19-22,34,36H,11-13H2,1-2H3,(H,35,37)
• InChIKey: YTEORGORWDMMRK-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 85.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide?

The IUPAC name of N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide (CID 73034400) is N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide is CC(C)(F)CC(NC(c1ccc(-c2ccc(C(O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.

What is the InChIKey of N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide?

The InChIKey is YTEORGORWDMMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N3O2/c1-24(2,29)13-19(23(37)35-25(14-33)11-12-25)34-21(26(30,31)32)18-9-5-16(6-10-18)15-3-7-17(8-4-15)20(36)22(27)28/h3-10,19-22,34,36H,11-13H2,1-2H3,(H,35,37).

What are the key properties of N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide?

N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide has a molecular weight of 527.51 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide is sourced from PubChem (CID 73034400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).