2-(2,4-difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

C25H22F5N5O2 — CID 178072396

IUPAC2-(2,4-difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)nc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H22F5N5O2/c1-34(13-24(36,14-35-16-31-15-33-35)21-8-5-19(26)10-22(21)27)12-17-2-9-23(32-11-17)18-3-6-20(7-4-18)37-25(28,29)30/h2-11,15-16,36H,12-14H2,1H3
InChIKeyVIOGKUWOEFERFH-UHFFFAOYSA-N
MW519.47 g/mol
LogP4.54
Rot. Bonds9

About 2-(2,4-difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 178072396) has the molecular formula C25H22F5N5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID178072396
Molecular FormulaC25H22F5N5O2
Molecular Weight519.47 g/mol
Exact Mass519.17
IUPAC Name2-(2,4-difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)nc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H22F5N5O2/c1-34(13-24(36,14-35-16-31-15-33-35)21-8-5-19(26)10-22(21)27)12-17-2-9-23(32-11-17)18-3-6-20(7-4-18)37-25(28,29)30/h2-11,15-16,36H,12-14H2,1H3
InChIKeyVIOGKUWOEFERFH-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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Related Compounds

Oteseconazole
CID 77050711
Vt-1598
CID 126715974
Quilseconazole
CID 91886002
4-(2-{4-[2-(Dimethylamino)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 16103245
4-(3-{4-[2-(Dimethylamino)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl)phenol
CID 135547715
5-(3-Fluoro-4-methoxyphenyl)-6-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 4435429
4-[[4-[2-[6-[2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile
CID 71621803
5-(4-Methoxyphenyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1497083
4-(4-Methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 4084264
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-2-ol
CID 168283190
5-(3-Fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-6-methylpyrazolo[1,5-a]pyrimidine
CID 3778593
(R/S)-Oteseconazole
CID 53497490

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 178072396) is 2-(2,4-difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-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-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is CN(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)nc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is VIOGKUWOEFERFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O2/c1-34(13-24(36,14-35-16-31-15-33-35)21-8-5-19(26)10-22(21)27)12-17-2-9-23(32-11-17)18-3-6-20(7-4-18)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-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-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-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 178072396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).