1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C24H27Cl2F2N5O — CID 71589503

IUPAC1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C24H27Cl2F2N5O/c1-31(19-7-9-32(10-8-19)12-17-3-2-4-21(25)23(17)26)13-24(34,14-33-16-29-15-30-33)20-6-5-18(27)11-22(20)28/h2-6,11,15-16,19,34H,7-10,12-14H2,1H3
InChIKeyLEYXMESATYFUFP-UHFFFAOYSA-N
MW510.42 g/mol
LogP4.35
Rot. Bonds8

About 1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 71589503) has the molecular formula C24H27Cl2F2N5O and a molecular weight of 510.42 g/mol. Its IUPAC name is 1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID71589503
Molecular FormulaC24H27Cl2F2N5O
Molecular Weight510.42 g/mol
Exact Mass509.16
IUPAC Name1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C24H27Cl2F2N5O/c1-31(19-7-9-32(10-8-19)12-17-3-2-4-21(25)23(17)26)13-24(34,14-33-16-29-15-30-33)20-6-5-18(27)11-22(20)28/h2-6,11,15-16,19,34H,7-10,12-14H2,1H3
InChIKeyLEYXMESATYFUFP-UHFFFAOYSA-N
XLogP4.35
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-difluorophenyl)-1-[methyl(piperidin-4-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 50907306
(2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate
CID 86280586
1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 86296331
1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 56966763
1-[cyclopropyl-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]amino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46945667
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 11524470
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 178072378
1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70695986
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
CID 178072377
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide
CID 178072349
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667682

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 71589503) is 1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is CN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is LEYXMESATYFUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2F2N5O/c1-31(19-7-9-32(10-8-19)12-17-3-2-4-21(25)23(17)26)13-24(34,14-33-16-29-15-30-33)20-6-5-18(27)11-22(20)28/h2-6,11,15-16,19,34H,7-10,12-14H2,1H3.
What are the key properties of 1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 510.42 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 71589503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).