1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide

C25H26F4N6O2 — CID 138725466

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide

1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 138725466) has the molecular formula C25H26F4N6O2 and a molecular weight of 518.52 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 138725466
• Molecular Formula: C25H26F4N6O2
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.21
• IUPAC Name: 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
• SMILES: CN(Cc1ccc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc1-c1nn[nH]n1)C1CCOCC1
• InChI: InChI=1S/C25H26F4N6O2/c1-35(18-6-10-37-11-7-18)14-15-2-4-17(13-19(15)22-31-33-34-32-22)30-23(36)24(8-9-24)20-5-3-16(12-21(20)26)25(27,28)29/h2-5,12-13,18H,6-11,14H2,1H3,(H,30,36)(H,31,32,33,34)
• InChIKey: KWXMUEHIRDYWSW-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide (CID 138725466) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide is CN(Cc1ccc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc1-c1nn[nH]n1)C1CCOCC1.

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

The InChIKey is KWXMUEHIRDYWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O2/c1-35(18-6-10-37-11-7-18)14-15-2-4-17(13-19(15)22-31-33-34-32-22)30-23(36)24(8-9-24)20-5-3-16(12-21(20)26)25(27,28)29/h2-5,12-13,18H,6-11,14H2,1H3,(H,30,36)(H,31,32,33,34).

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

1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 518.52 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138725466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).