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

C23H20ClF6N5O4 — CID 56848556

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[2-formamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESO=CNC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20ClF6N5O4/c24-16-6-4-13(5-7-16)20-33-35(21(39)34(20)10-18(37)23(28,29)30)11-19(38)31-9-17(32-12-36)14-2-1-3-15(8-14)22(25,26)27/h1-8,12,17-18,37H,9-11H2,(H,31,38)(H,32,36)/t17?,18-/m0/s1
InChIKeyYBICINNGDZZTIZ-ZVAWYAOSSA-N
MW579.89 g/mol
LogP2.91
Rot. Bonds10

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

2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[2-formamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 56848556) has the molecular formula C23H20ClF6N5O4 and a molecular weight of 579.89 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-[2-formamido-2-[3-(trifluoromethyl)phenyl]ethyl]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-[2-formamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
PubChem CID56848556
Molecular FormulaC23H20ClF6N5O4
Molecular Weight579.89 g/mol
Exact Mass579.11
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[2-formamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESO=CNC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20ClF6N5O4/c24-16-6-4-13(5-7-16)20-33-35(21(39)34(20)10-18(37)23(28,29)30)11-19(38)31-9-17(32-12-36)14-2-1-3-15(8-14)22(25,26)27/h1-8,12,17-18,37H,9-11H2,(H,31,38)(H,32,36)/t17?,18-/m0/s1
InChIKeyYBICINNGDZZTIZ-ZVAWYAOSSA-N
XLogP2.91
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.89
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[2-formamido-2-[3-(trifluoromethyl)phenyl]ethyl]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-[2-formamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide (CID 56848556) is 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[2-formamido-2-[3-(trifluoromethyl)phenyl]ethyl]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-[2-formamido-2-[3-(trifluoromethyl)phenyl]ethyl]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-[2-formamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide is O=CNC(CNC(=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 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[2-formamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
The InChIKey is YBICINNGDZZTIZ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H20ClF6N5O4/c24-16-6-4-13(5-7-16)20-33-35(21(39)34(20)10-18(37)23(28,29)30)11-19(38)31-9-17(32-12-36)14-2-1-3-15(8-14)22(25,26)27/h1-8,12,17-18,37H,9-11H2,(H,31,38)(H,32,36)/t17?,18-/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-[2-formamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[2-formamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 579.89 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-[2-formamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 56848556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).