1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C25H27F6N3O2 — CID 51036775

IUPAC1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1nn(Cc2ccccc2C(F)(F)F)c(C)c1CN(C)CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H27F6N3O2/c1-16-22(17(2)34(32-16)12-18-6-4-5-7-23(18)25(29,30)31)14-33(3)13-20(35)15-36-21-10-8-19(9-11-21)24(26,27)28/h4-11,20,35H,12-15H2,1-3H3
InChIKeySBFIOSDRDYETRF-UHFFFAOYSA-N
MW515.50 g/mol
LogP5.46
Rot. Bonds9

About 1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 51036775) has the molecular formula C25H27F6N3O2 and a molecular weight of 515.50 g/mol. Its IUPAC name is 1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID51036775
Molecular FormulaC25H27F6N3O2
Molecular Weight515.50 g/mol
Exact Mass515.20
IUPAC Name1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1nn(Cc2ccccc2C(F)(F)F)c(C)c1CN(C)CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H27F6N3O2/c1-16-22(17(2)34(32-16)12-18-6-4-5-7-23(18)25(29,30)31)14-33(3)13-20(35)15-36-21-10-8-19(9-11-21)24(26,27)28/h4-11,20,35H,12-15H2,1-3H3
InChIKeySBFIOSDRDYETRF-UHFFFAOYSA-N
XLogP5.46
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 51036775) is 1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is Cc1nn(Cc2ccccc2C(F)(F)F)c(C)c1CN(C)CC(O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is SBFIOSDRDYETRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O2/c1-16-22(17(2)34(32-16)12-18-6-4-5-7-23(18)25(29,30)31)14-33(3)13-20(35)15-36-21-10-8-19(9-11-21)24(26,27)28/h4-11,20,35H,12-15H2,1-3H3.
What are the key properties of 1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 515.50 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 51036775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).