[3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone

C31H24ClF4N5O4 — CID 69124036

About [3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone

[3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone (PubChem CID 69124036) has the molecular formula C31H24ClF4N5O4 and a molecular weight of 642.01 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone.

Molecular Properties

• Compound Name: [3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone
• PubChem CID: 69124036
• Molecular Formula: C31H24ClF4N5O4
• Molecular Weight: 642.01 g/mol
• Exact Mass: 641.15
• IUPAC Name: [3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone
• SMILES: O=C(c1nnn(Cc2cc(C(F)(F)F)ccc2F)c1-c1cccnc1)c1c(-c2ccccc2Cl)noc1COC1CCCCO1
• InChI: InChI=1S/C31H24ClF4N5O4/c32-22-8-2-1-7-21(22)27-26(24(45-39-27)17-44-25-9-3-4-13-43-25)30(42)28-29(18-6-5-12-37-15-18)41(40-38-28)16-19-14-20(31(34,35)36)10-11-23(19)33/h1-2,5-8,10-12,14-15,25H,3-4,9,13,16-17H2
• InChIKey: RRWLZEXHSCINFV-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 105.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.01
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone?

The IUPAC name of [3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone (CID 69124036) is [3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone.

What is the SMILES notation for [3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone?

The canonical SMILES for [3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone is O=C(c1nnn(Cc2cc(C(F)(F)F)ccc2F)c1-c1cccnc1)c1c(-c2ccccc2Cl)noc1COC1CCCCO1.

What is the InChIKey of [3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone?

The InChIKey is RRWLZEXHSCINFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF4N5O4/c32-22-8-2-1-7-21(22)27-26(24(45-39-27)17-44-25-9-3-4-13-43-25)30(42)28-29(18-6-5-12-37-15-18)41(40-38-28)16-19-14-20(31(34,35)36)10-11-23(19)33/h1-2,5-8,10-12,14-15,25H,3-4,9,13,16-17H2.

What are the key properties of [3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone?

[3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone has a molecular weight of 642.01 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone is sourced from PubChem (CID 69124036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).