4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide

C28H31F6N5O2 — CID 147715184

About 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide

4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide (PubChem CID 147715184) has the molecular formula C28H31F6N5O2 and a molecular weight of 583.58 g/mol. Its IUPAC name is 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide
• PubChem CID: 147715184
• Molecular Formula: C28H31F6N5O2
• Molecular Weight: 583.58 g/mol
• Exact Mass: 583.24
• IUPAC Name: 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide
• SMILES: CCC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2ccccc2)CC(C)(C(=O)NCCc2n[nH]c(C)n2)N1
• InChI: InChI=1S/C28H31F6N5O2/c1-4-22(41-15-18-12-20(27(29,30)31)14-21(13-18)28(32,33)34)26(19-8-6-5-7-9-19)16-25(3,39-26)24(40)35-11-10-23-36-17(2)37-38-23/h5-9,12-14,22,39H,4,10-11,15-16H2,1-3H3,(H,35,40)(H,36,37,38)
• InChIKey: GVMHMXATPJBESL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide?

The IUPAC name of 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide (CID 147715184) is 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide.

What is the SMILES notation for 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide?

The canonical SMILES for 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide is CCC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2ccccc2)CC(C)(C(=O)NCCc2n[nH]c(C)n2)N1.

What is the InChIKey of 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide?

The InChIKey is GVMHMXATPJBESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N5O2/c1-4-22(41-15-18-12-20(27(29,30)31)14-21(13-18)28(32,33)34)26(19-8-6-5-7-9-19)16-25(3,39-26)24(40)35-11-10-23-36-17(2)37-38-23/h5-9,12-14,22,39H,4,10-11,15-16H2,1-3H3,(H,35,40)(H,36,37,38).

What are the key properties of 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide?

4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide has a molecular weight of 583.58 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide is sourced from PubChem (CID 147715184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).