N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide

C22H19ClF6N6O4 — CID 173464193

IUPACN-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
SMILESNC(=NO)C(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19ClF6N6O4/c23-14-6-4-11(5-7-14)19-32-35(20(38)34(19)9-15(36)22(27,28)29)10-16(37)31-17(18(30)33-39)12-2-1-3-13(8-12)21(24,25)26/h1-8,15,17,36,39H,9-10H2,(H2,30,33)(H,31,37)/t15-,17?/m0/s1
InChIKeyQOCZFJWVKYIQFH-MYJWUSKBSA-N
MW580.87 g/mol
LogP2.91
Rot. Bonds8

About N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide

N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide (PubChem CID 173464193) has the molecular formula C22H19ClF6N6O4 and a molecular weight of 580.87 g/mol. Its IUPAC name is N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
PubChem CID173464193
Molecular FormulaC22H19ClF6N6O4
Molecular Weight580.87 g/mol
Exact Mass580.11
IUPAC NameN-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
SMILESNC(=NO)C(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19ClF6N6O4/c23-14-6-4-11(5-7-14)19-32-35(20(38)34(19)9-15(36)22(27,28)29)10-16(37)31-17(18(30)33-39)12-2-1-3-13(8-12)21(24,25)26/h1-8,15,17,36,39H,9-10H2,(H2,30,33)(H,31,37)/t15-,17?/m0/s1
InChIKeyQOCZFJWVKYIQFH-MYJWUSKBSA-N
XLogP2.91
TPSA147.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.87
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide (CID 173464193) is N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide is NC(=NO)C(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?
The InChIKey is QOCZFJWVKYIQFH-MYJWUSKBSA-N. The full InChI is InChI=1S/C22H19ClF6N6O4/c23-14-6-4-11(5-7-14)19-32-35(20(38)34(19)9-15(36)22(27,28)29)10-16(37)31-17(18(30)33-39)12-2-1-3-13(8-12)21(24,25)26/h1-8,15,17,36,39H,9-10H2,(H2,30,33)(H,31,37)/t15-,17?/m0/s1.
What are the key properties of N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?
N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide has a molecular weight of 580.87 g/mol, XLogP of 2.91, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 173464193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).