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

C₂₃H₁₅F₆N₇O — CID 161110300

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

N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 161110300) has the molecular formula C₂₃H₁₅F₆N₇O and a molecular weight of 519.41 g/mol. Its IUPAC name is N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 161110300
• Molecular Formula: C₂₃H₁₅F₆N₇O
• Molecular Weight: 519.41 g/mol
• Exact Mass: 519.12
• IUPAC Name: N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1ccc(-c2cnc(C(F)(F)F)nc2)c(-c2nn[nH]n2)c1)C1(c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C23H15F6N7O/c24-22(25,26)14-3-1-13(2-4-14)21(7-8-21)20(37)32-15-5-6-16(17(9-15)18-33-35-36-34-18)12-10-30-19(31-11-12)23(27,28)29/h1-6,9-11H,7-8H2,(H,32,37)(H,33,34,35,36)
• InChIKey: UJPIDFCVUHQYTK-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.41
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 161110300) is N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccc(-c2cnc(C(F)(F)F)nc2)c(-c2nn[nH]n2)c1)C1(c2ccc(C(F)(F)F)cc2)CC1.

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

The InChIKey is UJPIDFCVUHQYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N7O/c24-22(25,26)14-3-1-13(2-4-14)21(7-8-21)20(37)32-15-5-6-16(17(9-15)18-33-35-36-34-18)12-10-30-19(31-11-12)23(27,28)29/h1-6,9-11H,7-8H2,(H,32,37)(H,33,34,35,36).

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

N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 519.41 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 161110300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161110300 — identifiers, structure, computed properties (public domain)

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