2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide

C21H17Cl3F3N5O5 — CID 46929232

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)NC(C[N+](=O)[O-])c1cccc(Cl)c1Cl
InChIInChI=1S/C21H17Cl3F3N5O5/c22-12-6-4-11(5-7-12)19-29-31(20(35)30(19)9-16(33)21(25,26)27)10-17(34)28-15(8-32(36)37)13-2-1-3-14(23)18(13)24/h1-7,15-16,33H,8-10H2,(H,28,34)/t15?,16-/m0/s1
InChIKeyWBNOSCVSXHMUIG-LYKKTTPLSA-N
MW582.75 g/mol
LogP3.73
Rot. Bonds9

About 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide

2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide (PubChem CID 46929232) has the molecular formula C21H17Cl3F3N5O5 and a molecular weight of 582.75 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide
PubChem CID46929232
Molecular FormulaC21H17Cl3F3N5O5
Molecular Weight582.75 g/mol
Exact Mass581.02
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)NC(C[N+](=O)[O-])c1cccc(Cl)c1Cl
InChIInChI=1S/C21H17Cl3F3N5O5/c22-12-6-4-11(5-7-12)19-29-31(20(35)30(19)9-16(33)21(25,26)27)10-17(34)28-15(8-32(36)37)13-2-1-3-14(23)18(13)24/h1-7,15-16,33H,8-10H2,(H,28,34)/t15?,16-/m0/s1
InChIKeyWBNOSCVSXHMUIG-LYKKTTPLSA-N
XLogP3.73
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide (CID 46929232) is 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)NC(C[N+](=O)[O-])c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide?
The InChIKey is WBNOSCVSXHMUIG-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H17Cl3F3N5O5/c22-12-6-4-11(5-7-12)19-29-31(20(35)30(19)9-16(33)21(25,26)27)10-17(34)28-15(8-32(36)37)13-2-1-3-14(23)18(13)24/h1-7,15-16,33H,8-10H2,(H,28,34)/t15?,16-/m0/s1.
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide?
2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide has a molecular weight of 582.75 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-nitroethyl]acetamide is sourced from PubChem (CID 46929232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).