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

C27H25ClF6N6O3 — CID 21087770

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

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(dimethylamino)ethyl-methylamino]triazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone (PubChem CID 21087770) has the molecular formula C27H25ClF6N6O3 and a molecular weight of 630.98 g/mol. Its IUPAC name is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(dimethylamino)ethyl-methylamino]triazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone.

Molecular Properties

• Compound Name: [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(dimethylamino)ethyl-methylamino]triazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
• PubChem CID: 21087770
• Molecular Formula: C27H25ClF6N6O3
• Molecular Weight: 630.98 g/mol
• Exact Mass: 630.16
• IUPAC Name: [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(dimethylamino)ethyl-methylamino]triazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
• SMILES: CN(C)CCN(C)c1c(C(=O)c2c(-c3ccccc3Cl)noc2CO)nnn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H25ClF6N6O3/c1-38(2)8-9-39(3)25-23(24(42)21-20(14-41)43-36-22(21)18-6-4-5-7-19(18)28)35-37-40(25)13-15-10-16(26(29,30)31)12-17(11-15)27(32,33)34/h4-7,10-12,41H,8-9,13-14H2,1-3H3
• InChIKey: LNIMUCHZHHHCSW-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.98
LogP ≤ 5	5.39
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-[2-(dimethylamino)ethyl-methylamino]triazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone?

The IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(dimethylamino)ethyl-methylamino]triazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone (CID 21087770) is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(dimethylamino)ethyl-methylamino]triazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone.

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

The canonical SMILES for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(dimethylamino)ethyl-methylamino]triazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone is CN(C)CCN(C)c1c(C(=O)c2c(-c3ccccc3Cl)noc2CO)nnn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is LNIMUCHZHHHCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF6N6O3/c1-38(2)8-9-39(3)25-23(24(42)21-20(14-41)43-36-22(21)18-6-4-5-7-19(18)28)35-37-40(25)13-15-10-16(26(29,30)31)12-17(11-15)27(32,33)34/h4-7,10-12,41H,8-9,13-14H2,1-3H3.

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

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(dimethylamino)ethyl-methylamino]triazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone has a molecular weight of 630.98 g/mol, XLogP of 5.39, 10 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-[2-(dimethylamino)ethyl-methylamino]triazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 21087770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).