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

C24H22ClF2N5O — CID 178072380

IUPAC1-[[5-(3-chlorophenyl)-2-pyridinyl]methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(-c2cccc(Cl)c2)cn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H22ClF2N5O/c1-31(12-21-7-5-18(11-29-21)17-3-2-4-19(25)9-17)13-24(33,14-32-16-28-15-30-32)22-8-6-20(26)10-23(22)27/h2-11,15-16,33H,12-14H2,1H3
InChIKeyTVBWILNPXWLAKQ-UHFFFAOYSA-N
MW469.92 g/mol
LogP4.29
Rot. Bonds8

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

1-[[5-(3-chlorophenyl)-2-pyridinyl]methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 178072380) has the molecular formula C24H22ClF2N5O and a molecular weight of 469.92 g/mol. Its IUPAC name is 1-[[5-(3-chlorophenyl)-2-pyridinyl]methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[[5-(3-chlorophenyl)-2-pyridinyl]methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID178072380
Molecular FormulaC24H22ClF2N5O
Molecular Weight469.92 g/mol
Exact Mass469.15
IUPAC Name1-[[5-(3-chlorophenyl)-2-pyridinyl]methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(-c2cccc(Cl)c2)cn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H22ClF2N5O/c1-31(12-21-7-5-18(11-29-21)17-3-2-4-19(25)9-17)13-24(33,14-32-16-28-15-30-32)22-8-6-20(26)10-23(22)27/h2-11,15-16,33H,12-14H2,1H3
InChIKeyTVBWILNPXWLAKQ-UHFFFAOYSA-N
XLogP4.29
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-chlorophenyl)-2-pyridinyl]methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[[5-(3-chlorophenyl)-2-pyridinyl]methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 178072380) is 1-[[5-(3-chlorophenyl)-2-pyridinyl]methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[[5-(3-chlorophenyl)-2-pyridinyl]methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[[5-(3-chlorophenyl)-2-pyridinyl]methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is CN(Cc1ccc(-c2cccc(Cl)c2)cn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[[5-(3-chlorophenyl)-2-pyridinyl]methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is TVBWILNPXWLAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5O/c1-31(12-21-7-5-18(11-29-21)17-3-2-4-19(25)9-17)13-24(33,14-32-16-28-15-30-32)22-8-6-20(26)10-23(22)27/h2-11,15-16,33H,12-14H2,1H3.
What are the key properties of 1-[[5-(3-chlorophenyl)-2-pyridinyl]methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[[5-(3-chlorophenyl)-2-pyridinyl]methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 469.92 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-chlorophenyl)-2-pyridinyl]methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 178072380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).