1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide

C25H19ClF3N5O2 — CID 135151187

About 1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide

1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 135151187) has the molecular formula C25H19ClF3N5O2 and a molecular weight of 513.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 135151187
• Molecular Formula: C25H19ClF3N5O2
• Molecular Weight: 513.91 g/mol
• Exact Mass: 513.12
• IUPAC Name: 1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
• SMILES: COc1cc(-c2ccc(NC(=O)C3(c4cccc(Cl)c4)CC3)cc2-c2nn[nH]n2)ccc1C(F)(F)F
• InChI: InChI=1S/C25H19ClF3N5O2/c1-36-21-11-14(5-8-20(21)25(27,28)29)18-7-6-17(13-19(18)22-31-33-34-32-22)30-23(35)24(9-10-24)15-3-2-4-16(26)12-15/h2-8,11-13H,9-10H2,1H3,(H,30,35)(H,31,32,33,34)
• InChIKey: AASGNKZOXKYEGG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.91
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide (CID 135151187) is 1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide is COc1cc(-c2ccc(NC(=O)C3(c4cccc(Cl)c4)CC3)cc2-c2nn[nH]n2)ccc1C(F)(F)F.

What is the InChIKey of 1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is AASGNKZOXKYEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5O2/c1-36-21-11-14(5-8-20(21)25(27,28)29)18-7-6-17(13-19(18)22-31-33-34-32-22)30-23(35)24(9-10-24)15-3-2-4-16(26)12-15/h2-8,11-13H,9-10H2,1H3,(H,30,35)(H,31,32,33,34).

What are the key properties of 1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?

1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 513.91 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135151187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).