1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide

C24H18ClF3N6O2 — CID 161394976

About 1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide

1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 161394976) has the molecular formula C24H18ClF3N6O2 and a molecular weight of 514.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 161394976
• Molecular Formula: C24H18ClF3N6O2
• Molecular Weight: 514.90 g/mol
• Exact Mass: 514.11
• IUPAC Name: 1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
• SMILES: COc1cc(-c2ccc(NC(=O)C3(c4cccc(Cl)c4)CC3)cc2-c2nn[nH]n2)cnc1C(F)(F)F
• InChI: InChI=1S/C24H18ClF3N6O2/c1-36-19-9-13(12-29-20(19)24(26,27)28)17-6-5-16(11-18(17)21-31-33-34-32-21)30-22(35)23(7-8-23)14-3-2-4-15(25)10-14/h2-6,9-12H,7-8H2,1H3,(H,30,35)(H,31,32,33,34)
• InChIKey: VTMCGUGCTKTMEV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.90
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide (CID 161394976) is 1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide is COc1cc(-c2ccc(NC(=O)C3(c4cccc(Cl)c4)CC3)cc2-c2nn[nH]n2)cnc1C(F)(F)F.

What is the InChIKey of 1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is VTMCGUGCTKTMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O2/c1-36-19-9-13(12-29-20(19)24(26,27)28)17-6-5-16(11-18(17)21-31-33-34-32-21)30-22(35)23(7-8-23)14-3-2-4-15(25)10-14/h2-6,9-12H,7-8H2,1H3,(H,30,35)(H,31,32,33,34).

What are the key properties of 1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?

1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 514.90 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 161394976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).