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

C30H38FN7O3 — CID 122460582

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

N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (PubChem CID 122460582) has the molecular formula C30H38FN7O3 and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• PubChem CID: 122460582
• Molecular Formula: C30H38FN7O3
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.30
• IUPAC Name: N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• SMILES: COCCN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1
• InChI: InChI=1S/C30H38FN7O3/c1-41-20-19-36-15-17-37(18-16-36)30(40)27(3-2-12-32-28-21-26(28)22-4-8-24(31)9-5-22)34-29(39)23-6-10-25(11-7-23)38-14-13-33-35-38/h4-11,13-14,26-28,32H,2-3,12,15-21H2,1H3,(H,34,39)/t26-,27-,28+/m0/s1
• InChIKey: JYVPCYYXEZHUTR-HZFUHODCSA-N
• XLogP: 2.22
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (CID 122460582) is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

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

The canonical SMILES for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is COCCN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1.

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

The InChIKey is JYVPCYYXEZHUTR-HZFUHODCSA-N. The full InChI is InChI=1S/C30H38FN7O3/c1-41-20-19-36-15-17-37(18-16-36)30(40)27(3-2-12-32-28-21-26(28)22-4-8-24(31)9-5-22)34-29(39)23-6-10-25(11-7-23)38-14-13-33-35-38/h4-11,13-14,26-28,32H,2-3,12,15-21H2,1H3,(H,34,39)/t26-,27-,28+/m0/s1.

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

N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide has a molecular weight of 563.68 g/mol, XLogP of 2.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 122460582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).