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

C23H21ClF6N4O4 — CID 56848624

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)N[C@@H](CO)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21ClF6N4O4/c24-16-6-4-14(5-7-16)20-32-34(21(38)33(20)10-18(36)23(28,29)30)11-19(37)31-17(12-35)9-13-2-1-3-15(8-13)22(25,26)27/h1-8,17-18,35-36H,9-12H2,(H,31,37)/t17-,18+/m1/s1
InChIKeyKULVNZQLXKQFLX-MSOLQXFVSA-N
MW566.89 g/mol
LogP3.03
Rot. Bonds9

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

2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (PubChem CID 56848624) has the molecular formula C23H21ClF6N4O4 and a molecular weight of 566.89 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-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]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-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
PubChem CID56848624
Molecular FormulaC23H21ClF6N4O4
Molecular Weight566.89 g/mol
Exact Mass566.12
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)N[C@@H](CO)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21ClF6N4O4/c24-16-6-4-14(5-7-16)20-32-34(21(38)33(20)10-18(36)23(28,29)30)11-19(37)31-17(12-35)9-13-2-1-3-15(8-13)22(25,26)27/h1-8,17-18,35-36H,9-12H2,(H,31,37)/t17-,18+/m1/s1
InChIKeyKULVNZQLXKQFLX-MSOLQXFVSA-N
XLogP3.03
TPSA109.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.89
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide with MolForge

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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-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]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-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (CID 56848624) is 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]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-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]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-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)N[C@@H](CO)Cc1cccc(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-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The InChIKey is KULVNZQLXKQFLX-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H21ClF6N4O4/c24-16-6-4-14(5-7-16)20-32-34(21(38)33(20)10-18(36)23(28,29)30)11-19(37)31-17(12-35)9-13-2-1-3-15(8-13)22(25,26)27/h1-8,17-18,35-36H,9-12H2,(H,31,37)/t17-,18+/m1/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-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 566.89 g/mol, XLogP of 3.03, 9 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-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 56848624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).