2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide

C19H19Cl2FN4O — CID 145158464

IUPAC2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESCC[C@@H]1N=C(c2ccc(Cl)c(F)c2)NN1CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C19H19Cl2FN4O/c1-2-17-24-19(13-6-7-15(21)16(22)9-13)25-26(17)11-18(27)23-10-12-4-3-5-14(20)8-12/h3-9,17H,2,10-11H2,1H3,(H,23,27)(H,24,25)/t17-/m1/s1
InChIKeyAMGPRPRIPKTLIR-QGZVFWFLSA-N
MW409.29 g/mol
LogP3.75
Rot. Bonds6

About 2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide

2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide (PubChem CID 145158464) has the molecular formula C19H19Cl2FN4O and a molecular weight of 409.29 g/mol. Its IUPAC name is 2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide
PubChem CID145158464
Molecular FormulaC19H19Cl2FN4O
Molecular Weight409.29 g/mol
Exact Mass408.09
IUPAC Name2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESCC[C@@H]1N=C(c2ccc(Cl)c(F)c2)NN1CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C19H19Cl2FN4O/c1-2-17-24-19(13-6-7-15(21)16(22)9-13)25-26(17)11-18(27)23-10-12-4-3-5-14(20)8-12/h3-9,17H,2,10-11H2,1H3,(H,23,27)(H,24,25)/t17-/m1/s1
InChIKeyAMGPRPRIPKTLIR-QGZVFWFLSA-N
XLogP3.75
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 8900692
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 146308551
N-[(3-chlorophenyl)methyl]-2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 55374728
N-[(3-chlorophenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 9209879
N-[(3-chlorophenyl)methyl]-2-(5-ethyltetrazol-1-yl)acetamide
CID 47068654
N-[(3-chlorophenyl)methyl]-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 7266322
(2-chloro-6-fluorophenyl)methyl-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9197396
3-bromo-N-[(3-chlorophenyl)methyl]propanamide
CID 82109966
N-[(3-chlorophenyl)methyl]-2-[(4S)-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 41079981
N-[(3-chlorophenyl)methyl]-2-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7242669
N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87015682

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide (CID 145158464) is 2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide is CC[C@@H]1N=C(c2ccc(Cl)c(F)c2)NN1CC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The InChIKey is AMGPRPRIPKTLIR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19Cl2FN4O/c1-2-17-24-19(13-6-7-15(21)16(22)9-13)25-26(17)11-18(27)23-10-12-4-3-5-14(20)8-12/h3-9,17H,2,10-11H2,1H3,(H,23,27)(H,24,25)/t17-/m1/s1.
What are the key properties of 2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide?
2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide has a molecular weight of 409.29 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-5-(4-chloro-3-fluorophenyl)-3-ethyl-1,3-dihydro-1,2,4-triazol-2-yl]-N-[(3-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 145158464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).