[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid

C25H24ClF6N5O5 — CID 130332214

IUPAC[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid
SMILESCCN(CC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C25H24ClF6N5O5/c1-2-35(23(41)42)11-18(16-5-3-4-6-17(16)24(27,28)29)33-20(39)13-37-22(40)36(12-19(38)25(30,31)32)21(34-37)14-7-9-15(26)10-8-14/h3-10,18-19,38H,2,11-13H2,1H3,(H,33,39)(H,41,42)/t18?,19-/m0/s1
InChIKeyOGIXDIUSSUVKMZ-GGYWPGCISA-N
MW623.94 g/mol
LogP4.16
Rot. Bonds10

About [2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid

[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid (PubChem CID 130332214) has the molecular formula C25H24ClF6N5O5 and a molecular weight of 623.94 g/mol. Its IUPAC name is [2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid
PubChem CID130332214
Molecular FormulaC25H24ClF6N5O5
Molecular Weight623.94 g/mol
Exact Mass623.14
IUPAC Name[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid
SMILESCCN(CC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C25H24ClF6N5O5/c1-2-35(23(41)42)11-18(16-5-3-4-6-17(16)24(27,28)29)33-20(39)13-37-22(40)36(12-19(38)25(30,31)32)21(34-37)14-7-9-15(26)10-8-14/h3-10,18-19,38H,2,11-13H2,1H3,(H,33,39)(H,41,42)/t18?,19-/m0/s1
InChIKeyOGIXDIUSSUVKMZ-GGYWPGCISA-N
XLogP4.16
TPSA129.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.94
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid?
The IUPAC name of [2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid (CID 130332214) is [2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid.
What is the SMILES notation for [2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid?
The canonical SMILES for [2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid is CCN(CC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of [2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid?
The InChIKey is OGIXDIUSSUVKMZ-GGYWPGCISA-N. The full InChI is InChI=1S/C25H24ClF6N5O5/c1-2-35(23(41)42)11-18(16-5-3-4-6-17(16)24(27,28)29)33-20(39)13-37-22(40)36(12-19(38)25(30,31)32)21(34-37)14-7-9-15(26)10-8-14/h3-10,18-19,38H,2,11-13H2,1H3,(H,33,39)(H,41,42)/t18?,19-/m0/s1.
What are the key properties of [2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid?
[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid has a molecular weight of 623.94 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]-ethylcarbamic acid is sourced from PubChem (CID 130332214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).