(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide

C27H29F4N3O — CID 90185641

About (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide

(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide (PubChem CID 90185641) has the molecular formula C27H29F4N3O and a molecular weight of 487.54 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
• PubChem CID: 90185641
• Molecular Formula: C27H29F4N3O
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.22
• IUPAC Name: (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2cccc(C3CC3)c2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C27H29F4N3O/c1-25(2,28)15-22(24(35)34-26(16-32)12-13-26)33-23(27(29,30)31)19-10-8-18(9-11-19)21-5-3-4-20(14-21)17-6-7-17/h3-5,8-11,14,17,22-23,33H,6-7,12-13,15H2,1-2H3,(H,34,35)/t22-,23-/m0/s1
• InChIKey: XYKSHIAPXKXZLT-GOTSBHOMSA-N
• XLogP: 6.10
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide?

The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide (CID 90185641) is (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide.

What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide?

The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2cccc(C3CC3)c2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.

What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide?

The InChIKey is XYKSHIAPXKXZLT-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H29F4N3O/c1-25(2,28)15-22(24(35)34-26(16-32)12-13-26)33-23(27(29,30)31)19-10-8-18(9-11-19)21-5-3-4-20(14-21)17-6-7-17/h3-5,8-11,14,17,22-23,33H,6-7,12-13,15H2,1-2H3,(H,34,35)/t22-,23-/m0/s1.

What are the key properties of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide?

(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide has a molecular weight of 487.54 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide is sourced from PubChem (CID 90185641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).