2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C26H17Cl5N4O2 — CID 149429405

About 2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 149429405) has the molecular formula C26H17Cl5N4O2 and a molecular weight of 594.71 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 149429405
• Molecular Formula: C26H17Cl5N4O2
• Molecular Weight: 594.71 g/mol
• Exact Mass: 591.98
• IUPAC Name: 2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: O=C(Cc1ccc(-n2ccnn2)cc1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C26H17Cl5N4O2/c27-16-10-15(11-17(28)12-16)23-24(26(23,30)31)25(37)33-18-3-6-21(29)20(13-18)22(36)9-14-1-4-19(5-2-14)35-8-7-32-34-35/h1-8,10-13,23-24H,9H2,(H,33,37)
• InChIKey: YUTFXFJCWFSGLR-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 149429405) is 2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for 2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is O=C(Cc1ccc(-n2ccnn2)cc1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is YUTFXFJCWFSGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl5N4O2/c27-16-10-15(11-17(28)12-16)23-24(26(23,30)31)25(37)33-18-3-6-21(29)20(13-18)22(36)9-14-1-4-19(5-2-14)35-8-7-32-34-35/h1-8,10-13,23-24H,9H2,(H,33,37).

What are the key properties of 2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 594.71 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 149429405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).