2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol

C25H25F2N5O2 — CID 178072408

IUPAC2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCOc1ccc(-c2ccc(CN(C)CC(O)(Cn3cncn3)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C25H25F2N5O2/c1-31(13-21-7-3-19(12-29-21)18-4-8-22(34-2)9-5-18)14-25(33,15-32-17-28-16-30-32)23-10-6-20(26)11-24(23)27/h3-12,16-17,33H,13-15H2,1-2H3
InChIKeyMGAJBJFQQFDGQY-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.65
Rot. Bonds9

About 2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 178072408) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID178072408
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCOc1ccc(-c2ccc(CN(C)CC(O)(Cn3cncn3)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C25H25F2N5O2/c1-31(13-21-7-3-19(12-29-21)18-4-8-22(34-2)9-5-18)14-25(33,15-32-17-28-16-30-32)23-10-6-20(26)11-24(23)27/h3-12,16-17,33H,13-15H2,1-2H3
InChIKeyMGAJBJFQQFDGQY-UHFFFAOYSA-N
XLogP3.65
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Vt-1598
CID 126715974
Quilseconazole
CID 91886002
4-[3-(Ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine
CID 10222044
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
4-[4-[[1-[(4-Methoxyphenyl)methyl]-5-tetrazolyl]-(3-pyridinyl)methyl]-1-piperazinyl]phenol
CID 646493
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine
CID 16187255
N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine
CID 16192321
4-[1-(Ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine
CID 44290229
1-(4-Methoxyphenyl)-1-(2-pyrrol-1-ylquinazolin-4-yl)ethanol
CID 156011690
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 178072408) is 2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol is COc1ccc(-c2ccc(CN(C)CC(O)(Cn3cncn3)c3ccc(F)cc3F)nc2)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is MGAJBJFQQFDGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-31(13-21-7-3-19(12-29-21)18-4-8-22(34-2)9-5-18)14-25(33,15-32-17-28-16-30-32)23-10-6-20(26)11-24(23)27/h3-12,16-17,33H,13-15H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 465.50 g/mol, XLogP of 3.65, 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-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 178072408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).