N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

C28H31F3N6O2 — CID 122460421

About N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (PubChem CID 122460421) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• PubChem CID: 122460421
• Molecular Formula: C28H31F3N6O2
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.25
• IUPAC Name: N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• SMILES: O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCC(F)(F)CC1)c1ccc(-n2ccnn2)cc1
• InChI: InChI=1S/C28H31F3N6O2/c29-21-7-3-19(4-8-21)23-18-25(23)32-13-1-2-24(27(39)36-15-11-28(30,31)12-16-36)34-26(38)20-5-9-22(10-6-20)37-17-14-33-35-37/h3-10,14,17,23-25,32H,1-2,11-13,15-16,18H2,(H,34,38)/t23-,24-,25+/m0/s1
• InChIKey: QEPHDHRXDSQRLJ-CCDWMCETSA-N
• XLogP: 3.69
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The IUPAC name of N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (CID 122460421) is N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The canonical SMILES for N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCC(F)(F)CC1)c1ccc(-n2ccnn2)cc1.

What is the InChIKey of N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The InChIKey is QEPHDHRXDSQRLJ-CCDWMCETSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c29-21-7-3-19(4-8-21)23-18-25(23)32-13-1-2-24(27(39)36-15-11-28(30,31)12-16-36)34-26(38)20-5-9-22(10-6-20)37-17-14-33-35-37/h3-10,14,17,23-25,32H,1-2,11-13,15-16,18H2,(H,34,38)/t23-,24-,25+/m0/s1.

What are the key properties of N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide has a molecular weight of 540.59 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 122460421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).