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

C26H27F2N5O — CID 178072345

IUPAC2-(2,4-difluorophenyl)-1-[[5-(4-ethylphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCCc1ccc(-c2ccc(CN(C)CC(O)(Cn3cncn3)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C26H27F2N5O/c1-3-19-4-6-20(7-5-19)21-8-10-23(30-13-21)14-32(2)15-26(34,16-33-18-29-17-31-33)24-11-9-22(27)12-25(24)28/h4-13,17-18,34H,3,14-16H2,1-2H3
InChIKeyBIHZBQOWTUATOS-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.20
Rot. Bonds9

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

2-(2,4-difluorophenyl)-1-[[5-(4-ethylphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 178072345) has the molecular formula C26H27F2N5O and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[[5-(4-ethylphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[[5-(4-ethylphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID178072345
Molecular FormulaC26H27F2N5O
Molecular Weight463.53 g/mol
Exact Mass463.22
IUPAC Name2-(2,4-difluorophenyl)-1-[[5-(4-ethylphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCCc1ccc(-c2ccc(CN(C)CC(O)(Cn3cncn3)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C26H27F2N5O/c1-3-19-4-6-20(7-5-19)21-8-10-23(30-13-21)14-32(2)15-26(34,16-33-18-29-17-31-33)24-11-9-22(27)12-25(24)28/h4-13,17-18,34H,3,14-16H2,1-2H3
InChIKeyBIHZBQOWTUATOS-UHFFFAOYSA-N
XLogP4.20
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[[5-(4-ethylphenyl)-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-ethylphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 178072345) is 2-(2,4-difluorophenyl)-1-[[5-(4-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol is CCc1ccc(-c2ccc(CN(C)CC(O)(Cn3cncn3)c3ccc(F)cc3F)nc2)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[[5-(4-ethylphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is BIHZBQOWTUATOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O/c1-3-19-4-6-20(7-5-19)21-8-10-23(30-13-21)14-32(2)15-26(34,16-33-18-29-17-31-33)24-11-9-22(27)12-25(24)28/h4-13,17-18,34H,3,14-16H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[[5-(4-ethylphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[[5-(4-ethylphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 463.53 g/mol, XLogP of 4.20, 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-[[5-(4-ethylphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 178072345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).