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

C26H14ClF6N5O2 — CID 87716496

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

[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone (PubChem CID 87716496) has the molecular formula C26H14ClF6N5O2 and a molecular weight of 577.87 g/mol. Its IUPAC name is [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone.

Molecular Properties

• Compound Name: [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone
• PubChem CID: 87716496
• Molecular Formula: C26H14ClF6N5O2
• Molecular Weight: 577.87 g/mol
• Exact Mass: 577.07
• IUPAC Name: [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone
• SMILES: O=C(c1ccccc1Cl)c1conc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1
• InChI: InChI=1S/C26H14ClF6N5O2/c27-20-6-2-1-5-18(20)24(39)19-13-40-36-21(19)22-23(15-4-3-7-34-11-15)38(37-35-22)12-14-8-16(25(28,29)30)10-17(9-14)26(31,32)33/h1-11,13H,12H2
• InChIKey: IICZPTPGTLQFDA-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 86.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.87
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone (CID 87716496) is [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone.

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

The canonical SMILES for [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone is O=C(c1ccccc1Cl)c1conc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1.

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

The InChIKey is IICZPTPGTLQFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF6N5O2/c27-20-6-2-1-5-18(20)24(39)19-13-40-36-21(19)22-23(15-4-3-7-34-11-15)38(37-35-22)12-14-8-16(25(28,29)30)10-17(9-14)26(31,32)33/h1-11,13H,12H2.

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

[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone has a molecular weight of 577.87 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 87716496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).