N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide

C17H14Cl2FN5O2 — CID 156528178

IUPACN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide
SMILESC[C@H](NC(=O)Cn1ncn(-c2ccc(Cl)cn2)c1=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H14Cl2FN5O2/c1-10(11-2-4-13(19)14(20)6-11)23-16(26)8-25-17(27)24(9-22-25)15-5-3-12(18)7-21-15/h2-7,9-10H,8H2,1H3,(H,23,26)/t10-/m0/s1
InChIKeyRKZZKDAAJCBDFV-JTQLQIEISA-N
MW410.24 g/mol
LogP2.75
Rot. Bonds5

About N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide (PubChem CID 156528178) has the molecular formula C17H14Cl2FN5O2 and a molecular weight of 410.24 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide
PubChem CID156528178
Molecular FormulaC17H14Cl2FN5O2
Molecular Weight410.24 g/mol
Exact Mass409.05
IUPAC NameN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide
SMILESC[C@H](NC(=O)Cn1ncn(-c2ccc(Cl)cn2)c1=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H14Cl2FN5O2/c1-10(11-2-4-13(19)14(20)6-11)23-16(26)8-25-17(27)24(9-22-25)15-5-3-12(18)7-21-15/h2-7,9-10H,8H2,1H3,(H,23,26)/t10-/m0/s1
InChIKeyRKZZKDAAJCBDFV-JTQLQIEISA-N
XLogP2.75
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide
CID 156798002
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 149355850
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 147250479
2-bromo-N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]acetamide
CID 156527982
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 25367904
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide
CID 156528269
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2585112
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7844572
2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide
CID 149125323
2-(4-cyclopropyl-5-oxotetrazol-1-yl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]acetamide
CID 156527948
N-[bis(4-chlorophenyl)methyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
CID 86890336
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 2701052

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide (CID 156528178) is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide is C[C@H](NC(=O)Cn1ncn(-c2ccc(Cl)cn2)c1=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide?
The InChIKey is RKZZKDAAJCBDFV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14Cl2FN5O2/c1-10(11-2-4-13(19)14(20)6-11)23-16(26)8-25-17(27)24(9-22-25)15-5-3-12(18)7-21-15/h2-7,9-10H,8H2,1H3,(H,23,26)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide?
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide has a molecular weight of 410.24 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 156528178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).