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

C26H23F5N4O2 — CID 178072367

IUPAC2-(2,4-difluorophenyl)-1-[methyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H23F5N4O2/c1-34(14-25(36,15-35-17-32-16-33-35)23-11-8-21(27)12-24(23)28)13-18-2-4-19(5-3-18)20-6-9-22(10-7-20)37-26(29,30)31/h2-12,16-17,36H,13-15H2,1H3
InChIKeyKEOMXRDAGKOWNT-UHFFFAOYSA-N
MW518.49 g/mol
LogP5.14
Rot. Bonds9

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

2-(2,4-difluorophenyl)-1-[methyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 178072367) has the molecular formula C26H23F5N4O2 and a molecular weight of 518.49 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[methyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[methyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID178072367
Molecular FormulaC26H23F5N4O2
Molecular Weight518.49 g/mol
Exact Mass518.17
IUPAC Name2-(2,4-difluorophenyl)-1-[methyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H23F5N4O2/c1-34(14-25(36,15-35-17-32-16-33-35)23-11-8-21(27)12-24(23)28)13-18-2-4-19(5-3-18)20-6-9-22(10-7-20)37-26(29,30)31/h2-12,16-17,36H,13-15H2,1H3
InChIKeyKEOMXRDAGKOWNT-UHFFFAOYSA-N
XLogP5.14
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-Difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623288
2-(2,4-Difluorophenyl)-1-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623619
2-(2,4-Difluorophenyl)-1-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623620
2-(2,4-Difluorophenyl)-1-[4-[3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623621
2-(2,4-Difluorophenyl)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623622
1-[4-[3-(4-Tert-butylphenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623704
1-[4-[3-(4-Benzyloxyphenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623785
2-(2,4-Difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623938
2-(2,4-Difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623939
2-(2,4-Difluorophenyl)-1-[4-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623940
2-(2,4-Difluorophenyl)-1-[[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 172226126
2-(2,4-Difluorophenyl)-1-[methyl-[[4-[2-(2,4,5-trifluorophenyl)ethynyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 172226127

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 178072367) is 2-(2,4-difluorophenyl)-1-[methyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[methyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[methyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is CN(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[methyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is KEOMXRDAGKOWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N4O2/c1-34(14-25(36,15-35-17-32-16-33-35)23-11-8-21(27)12-24(23)28)13-18-2-4-19(5-3-18)20-6-9-22(10-7-20)37-26(29,30)31/h2-12,16-17,36H,13-15H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[methyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[methyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 518.49 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[methyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 178072367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).