ATCLXDDIAJSTQC-IBGZPJMESA-N

C₂₂H₁₅ClF₄N₆O — CID 118127440

About ATCLXDDIAJSTQC-IBGZPJMESA-N

ATCLXDDIAJSTQC-IBGZPJMESA-N (PubChem CID 118127440) has the molecular formula C₂₂H₁₅ClF₄N₆O and a molecular weight of 490.85 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: ATCLXDDIAJSTQC-IBGZPJMESA-N
• PubChem CID: 118127440
• Molecular Formula: C₂₂H₁₅ClF₄N₆O
• Molecular Weight: 490.85 g/mol
• Exact Mass: 490.09
• IUPAC Name: [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
• SMILES: C=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2cc(F)ccc2-n2nccn2)C1
• InChI: InChI=1S/C22H15ClF4N6O/c1-11-6-19(20-30-16-8-14(22(25,26)27)15(23)9-17(16)31-20)32(10-11)21(34)13-7-12(24)2-3-18(13)33-28-4-5-29-33/h2-5,7-9,19H,1,6,10H2,(H,30,31)/t19-/m0/s1
• InChIKey: ATCLXDDIAJSTQC-IBGZPJMESA-N
• XLogP: 5.10
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.85
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ATCLXDDIAJSTQC-IBGZPJMESA-N?

The IUPAC name of ATCLXDDIAJSTQC-IBGZPJMESA-N (CID 118127440) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for ATCLXDDIAJSTQC-IBGZPJMESA-N?

The canonical SMILES for ATCLXDDIAJSTQC-IBGZPJMESA-N is C=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2cc(F)ccc2-n2nccn2)C1.

What is the InChIKey of ATCLXDDIAJSTQC-IBGZPJMESA-N?

The InChIKey is ATCLXDDIAJSTQC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H15ClF4N6O/c1-11-6-19(20-30-16-8-14(22(25,26)27)15(23)9-17(16)31-20)32(10-11)21(34)13-7-12(24)2-3-18(13)33-28-4-5-29-33/h2-5,7-9,19H,1,6,10H2,(H,30,31)/t19-/m0/s1.

What are the key properties of ATCLXDDIAJSTQC-IBGZPJMESA-N?

ATCLXDDIAJSTQC-IBGZPJMESA-N has a molecular weight of 490.85 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ATCLXDDIAJSTQC-IBGZPJMESA-N is sourced from PubChem (CID 118127440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118127440 — identifiers, structure, computed properties (public domain)

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