[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone

C22H12Cl2F6N4O3 — CID 86601256

About [5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone

[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone (PubChem CID 86601256) has the molecular formula C22H12Cl2F6N4O3 and a molecular weight of 565.26 g/mol. Its IUPAC name is [5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone.

Molecular Properties

• Compound Name: [5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone
• PubChem CID: 86601256
• Molecular Formula: C22H12Cl2F6N4O3
• Molecular Weight: 565.26 g/mol
• Exact Mass: 564.02
• IUPAC Name: [5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone
• SMILES: O=C(c1ccccc1Cl)c1c(CO)noc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl
• InChI: InChI=1S/C22H12Cl2F6N4O3/c23-14-4-2-1-3-13(14)18(36)16-15(9-35)32-37-19(16)17-20(24)34(33-31-17)8-10-5-11(21(25,26)27)7-12(6-10)22(28,29)30/h1-7,35H,8-9H2
• InChIKey: MJYNYFPGCOKOCI-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 94.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.26
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone?

The IUPAC name of [5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone (CID 86601256) is [5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone.

What is the SMILES notation for [5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone?

The canonical SMILES for [5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone is O=C(c1ccccc1Cl)c1c(CO)noc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl.

What is the InChIKey of [5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone?

The InChIKey is MJYNYFPGCOKOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2F6N4O3/c23-14-4-2-1-3-13(14)18(36)16-15(9-35)32-37-19(16)17-20(24)34(33-31-17)8-10-5-11(21(25,26)27)7-12(6-10)22(28,29)30/h1-7,35H,8-9H2.

What are the key properties of [5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone?

[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone has a molecular weight of 565.26 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 86601256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).