5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide

C20H18ClF2N5O2 — CID 146308551

IUPAC5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCN(C)C(=O)c1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(F)c1
InChIInChI=1S/C20H18ClF2N5O2/c1-27(2)20(30)19-25-18(13-6-7-15(21)16(23)9-13)26-28(19)11-17(29)24-10-12-4-3-5-14(22)8-12/h3-9H,10-11H2,1-2H3,(H,24,29)
InChIKeyFCAAUDJUQRSNGP-UHFFFAOYSA-N
MW433.85 g/mol
LogP2.89
Rot. Bonds6

About 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide

5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide (PubChem CID 146308551) has the molecular formula C20H18ClF2N5O2 and a molecular weight of 433.85 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
PubChem CID146308551
Molecular FormulaC20H18ClF2N5O2
Molecular Weight433.85 g/mol
Exact Mass433.11
IUPAC Name5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCN(C)C(=O)c1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(F)c1
InChIInChI=1S/C20H18ClF2N5O2/c1-27(2)20(30)19-25-18(13-6-7-15(21)16(23)9-13)26-28(19)11-17(29)24-10-12-4-3-5-14(22)8-12/h3-9H,10-11H2,1-2H3,(H,24,29)
InChIKeyFCAAUDJUQRSNGP-UHFFFAOYSA-N
XLogP2.89
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate
CID 142314497
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 51054627
2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide
CID 155789667
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
4-chloro-3-[(3-fluorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43738724
N-[(3-chlorophenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 9209879
2-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 47161047
N-[(3,4-dichlorophenyl)methyl]-2-[(3-fluorophenyl)methylsulfanyl]acetamide
CID 3379552
2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(6-methoxy-3-pyridinyl)methyl]acetamide
CID 155789618
2-[3-(3,4-dihydroxyphenyl)-5-(3,3-dihydroxypropanoyl)-1,2,4-triazol-1-yl]-N-[(3-hydroperoxyphenyl)methyl]acetamide
CID 146328389
2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 51052499
N-[(4-chloro-3-fluorophenyl)methyl]-2-[4-(1-methylpyrazol-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 156527748

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide (CID 146308551) is 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide is CN(C)C(=O)c1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(F)c1.
What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is FCAAUDJUQRSNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5O2/c1-27(2)20(30)19-25-18(13-6-7-15(21)16(23)9-13)26-28(19)11-17(29)24-10-12-4-3-5-14(22)8-12/h3-9H,10-11H2,1-2H3,(H,24,29).
What are the key properties of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 433.85 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146308551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).