1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide

C29H31FN6O2 — CID 43820310

About 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide

1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide (PubChem CID 43820310) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide
• PubChem CID: 43820310
• Molecular Formula: C29H31FN6O2
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.25
• IUPAC Name: 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide
• SMILES: CN(C)c1ccc(NC(=O)C2(N(Cc3ccccc3F)C(=O)Cn3nnc4ccccc43)CCCC2)cc1
• InChI: InChI=1S/C29H31FN6O2/c1-34(2)23-15-13-22(14-16-23)31-28(38)29(17-7-8-18-29)35(19-21-9-3-4-10-24(21)30)27(37)20-36-26-12-6-5-11-25(26)32-33-36/h3-6,9-16H,7-8,17-20H2,1-2H3,(H,31,38)
• InChIKey: NAAYHCAYABIDIL-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide?

The IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide (CID 43820310) is 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide.

What is the SMILES notation for 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide?

The canonical SMILES for 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide is CN(C)c1ccc(NC(=O)C2(N(Cc3ccccc3F)C(=O)Cn3nnc4ccccc43)CCCC2)cc1.

What is the InChIKey of 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide?

The InChIKey is NAAYHCAYABIDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-34(2)23-15-13-22(14-16-23)31-28(38)29(17-7-8-18-29)35(19-21-9-3-4-10-24(21)30)27(37)20-36-26-12-6-5-11-25(26)32-33-36/h3-6,9-16H,7-8,17-20H2,1-2H3,(H,31,38).

What are the key properties of 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide?

1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 43820310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).