2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

C25H22F5N5O2 — CID 178072355

IUPAC2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H22F5N5O2/c1-34(13-24(36,14-35-16-31-15-33-35)22-9-5-19(26)10-23(22)27)12-20-6-2-18(11-32-20)17-3-7-21(8-4-17)37-25(28,29)30/h2-11,15-16,36H,12-14H2,1H3
InChIKeyOPMYOWLTPFVTBY-UHFFFAOYSA-N
MW519.47 g/mol
LogP4.54
Rot. Bonds9

About 2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 178072355) has the molecular formula C25H22F5N5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID178072355
Molecular FormulaC25H22F5N5O2
Molecular Weight519.47 g/mol
Exact Mass519.17
IUPAC Name2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H22F5N5O2/c1-34(13-24(36,14-35-16-31-15-33-35)22-9-5-19(26)10-23(22)27)12-20-6-2-18(11-32-20)17-3-7-21(8-4-17)37-25(28,29)30/h2-11,15-16,36H,12-14H2,1H3
InChIKeyOPMYOWLTPFVTBY-UHFFFAOYSA-N
XLogP4.54
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 178072355) is 2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is CN(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is OPMYOWLTPFVTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O2/c1-34(13-24(36,14-35-16-31-15-33-35)22-9-5-19(26)10-23(22)27)12-20-6-2-18(11-32-20)17-3-7-21(8-4-17)37-25(28,29)30/h2-11,15-16,36H,12-14H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 519.47 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 178072355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).