4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide

C30H36FN7O3 — CID 145139107

About 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide

4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide (PubChem CID 145139107) has the molecular formula C30H36FN7O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide
• PubChem CID: 145139107
• Molecular Formula: C30H36FN7O3
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.29
• IUPAC Name: 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide
• SMILES: Cc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(-n3ccnn3)cc2)C(=O)N2CCC(F)(C(N)=O)CC2)cc1
• InChI: InChI=1S/C30H36FN7O3/c1-20-4-6-21(7-5-20)24-19-26(24)33-14-2-3-25(28(40)37-16-12-30(31,13-17-37)29(32)41)35-27(39)22-8-10-23(11-9-22)38-18-15-34-36-38/h4-11,15,18,24-26,33H,2-3,12-14,16-17,19H2,1H3,(H2,32,41)(H,35,39)/t24-,25-,26+/m0/s1
• InChIKey: QPZUTYHXSYPZCF-KKUQBAQOSA-N
• XLogP: 2.42
• TPSA: 135.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide?

The IUPAC name of 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide (CID 145139107) is 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide?

The canonical SMILES for 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide is Cc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(-n3ccnn3)cc2)C(=O)N2CCC(F)(C(N)=O)CC2)cc1.

What is the InChIKey of 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide?

The InChIKey is QPZUTYHXSYPZCF-KKUQBAQOSA-N. The full InChI is InChI=1S/C30H36FN7O3/c1-20-4-6-21(7-5-20)24-19-26(24)33-14-2-3-25(28(40)37-16-12-30(31,13-17-37)29(32)41)35-27(39)22-8-10-23(11-9-22)38-18-15-34-36-38/h4-11,15,18,24-26,33H,2-3,12-14,16-17,19H2,1H3,(H2,32,41)(H,35,39)/t24-,25-,26+/m0/s1.

What are the key properties of 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide?

4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide has a molecular weight of 561.66 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 145139107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).