4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide

C27H40F3N5O — CID 59118767

About 4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide

4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide (PubChem CID 59118767) has the molecular formula C27H40F3N5O and a molecular weight of 507.65 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide
• PubChem CID: 59118767
• Molecular Formula: C27H40F3N5O
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.32
• IUPAC Name: 4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide
• SMILES: CCC(CC1CCCN1CC[C@H](NC(=O)CCC(F)(F)F)c1ccccc1)n1c(C)nnc1C(C)C
• InChI: InChI=1S/C27H40F3N5O/c1-5-22(35-20(4)32-33-26(35)19(2)3)18-23-12-9-16-34(23)17-14-24(21-10-7-6-8-11-21)31-25(36)13-15-27(28,29)30/h6-8,10-11,19,22-24H,5,9,12-18H2,1-4H3,(H,31,36)/t22?,23?,24-/m0/s1
• InChIKey: DJDXLSRMUWKQDX-VHYCJAOWSA-N
• XLogP: 6.11
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide?

The IUPAC name of 4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide (CID 59118767) is 4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide.

What is the SMILES notation for 4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide?

The canonical SMILES for 4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide is CCC(CC1CCCN1CC[C@H](NC(=O)CCC(F)(F)F)c1ccccc1)n1c(C)nnc1C(C)C.

What is the InChIKey of 4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide?

The InChIKey is DJDXLSRMUWKQDX-VHYCJAOWSA-N. The full InChI is InChI=1S/C27H40F3N5O/c1-5-22(35-20(4)32-33-26(35)19(2)3)18-23-12-9-16-34(23)17-14-24(21-10-7-6-8-11-21)31-25(36)13-15-27(28,29)30/h6-8,10-11,19,22-24H,5,9,12-18H2,1-4H3,(H,31,36)/t22?,23?,24-/m0/s1.

What are the key properties of 4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide?

4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide has a molecular weight of 507.65 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide is sourced from PubChem (CID 59118767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).