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

C26H15ClF6N6O3 — CID 87716662

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

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-[5-(2-chlorophenyl)-3-(hydroxymethyl)-1,2-oxazol-4-yl]methanone (PubChem CID 87716662) has the molecular formula C26H15ClF6N6O3 and a molecular weight of 608.89 g/mol. Its IUPAC name is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-[5-(2-chlorophenyl)-3-(hydroxymethyl)-1,2-oxazol-4-yl]methanone.

Molecular Properties

• Compound Name: [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-[5-(2-chlorophenyl)-3-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
• PubChem CID: 87716662
• Molecular Formula: C26H15ClF6N6O3
• Molecular Weight: 608.89 g/mol
• Exact Mass: 608.08
• IUPAC Name: [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-[5-(2-chlorophenyl)-3-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
• SMILES: O=C(c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cncnc1)c1c(CO)noc1-c1ccccc1Cl
• InChI: InChI=1S/C26H15ClF6N6O3/c27-18-4-2-1-3-17(18)24-20(19(11-40)37-42-24)23(41)21-22(14-8-34-12-35-9-14)39(38-36-21)10-13-5-15(25(28,29)30)7-16(6-13)26(31,32)33/h1-9,12,40H,10-11H2
• InChIKey: CFBYTVSASXVRPN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 119.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.89
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-[5-(2-chlorophenyl)-3-(hydroxymethyl)-1,2-oxazol-4-yl]methanone (CID 87716662) is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-[5-(2-chlorophenyl)-3-(hydroxymethyl)-1,2-oxazol-4-yl]methanone.

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

The canonical SMILES for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-[5-(2-chlorophenyl)-3-(hydroxymethyl)-1,2-oxazol-4-yl]methanone is O=C(c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cncnc1)c1c(CO)noc1-c1ccccc1Cl.

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

The InChIKey is CFBYTVSASXVRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF6N6O3/c27-18-4-2-1-3-17(18)24-20(19(11-40)37-42-24)23(41)21-22(14-8-34-12-35-9-14)39(38-36-21)10-13-5-15(25(28,29)30)7-16(6-13)26(31,32)33/h1-9,12,40H,10-11H2.

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

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-[5-(2-chlorophenyl)-3-(hydroxymethyl)-1,2-oxazol-4-yl]methanone has a molecular weight of 608.89 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-[5-(2-chlorophenyl)-3-(hydroxymethyl)-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 87716662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).