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

C24H18F4N6O3S — CID 159248935

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

1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(6-methylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 159248935) has the molecular formula C24H18F4N6O3S and a molecular weight of 546.51 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(6-methylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(6-methylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 159248935
• Molecular Formula: C24H18F4N6O3S
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.11
• IUPAC Name: 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(6-methylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
• SMILES: CS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2-c2nn[nH]n2)cn1
• InChI: InChI=1S/C24H18F4N6O3S/c1-38(36,37)20-7-2-13(12-29-20)16-5-4-15(11-17(16)21-31-33-34-32-21)30-22(35)23(8-9-23)18-6-3-14(10-19(18)25)24(26,27)28/h2-7,10-12H,8-9H2,1H3,(H,30,35)(H,31,32,33,34)
• InChIKey: KVAQYVPBRGWIRU-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(6-methylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide (CID 159248935) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(6-methylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(6-methylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide is CS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2-c2nn[nH]n2)cn1.

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

The InChIKey is KVAQYVPBRGWIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O3S/c1-38(36,37)20-7-2-13(12-29-20)16-5-4-15(11-17(16)21-31-33-34-32-21)30-22(35)23(8-9-23)18-6-3-14(10-19(18)25)24(26,27)28/h2-7,10-12H,8-9H2,1H3,(H,30,35)(H,31,32,33,34).

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

1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(6-methylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 546.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(6-methylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159248935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).