3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid

C26H24ClF3N4O5 — CID 157077288

IUPAC3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24ClF3N4O5/c27-18-6-4-15(5-7-18)23-32-33(25(39)34(23)19-8-9-19)14-20(35)13-21(24(38)31-11-10-22(36)37)16-2-1-3-17(12-16)26(28,29)30/h1-7,12,19,21H,8-11,13-14H2,(H,31,38)(H,36,37)
InChIKeyADCROQKQDITRTA-UHFFFAOYSA-N
MW564.95 g/mol
LogP4.05
Rot. Bonds11

About 3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid

3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid (PubChem CID 157077288) has the molecular formula C26H24ClF3N4O5 and a molecular weight of 564.95 g/mol. Its IUPAC name is 3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid
PubChem CID157077288
Molecular FormulaC26H24ClF3N4O5
Molecular Weight564.95 g/mol
Exact Mass564.14
IUPAC Name3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24ClF3N4O5/c27-18-6-4-15(5-7-18)23-32-33(25(39)34(23)19-8-9-19)14-20(35)13-21(24(38)31-11-10-22(36)37)16-2-1-3-17(12-16)26(28,29)30/h1-7,12,19,21H,8-11,13-14H2,(H,31,38)(H,36,37)
InChIKeyADCROQKQDITRTA-UHFFFAOYSA-N
XLogP4.05
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.95
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58012017
5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one
CID 160696708
2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078873
1-benzhydryl-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea
CID 121078204
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 58012067
2-[4-cyclopropyl-3-(2,4-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58011954
N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-2,2-dimethylpropanamide
CID 121078899
N-benzyl-2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 58011772
5-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-2-oxopentyl]-4-cyclopropyl-1,2,4-triazol-3-one
CID 147640075
carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide
CID 121482017
1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea
CID 121078224
2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide
CID 121482018

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid (CID 157077288) is 3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid is O=C(O)CCNC(=O)C(CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid?
The InChIKey is ADCROQKQDITRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O5/c27-18-6-4-15(5-7-18)23-32-33(25(39)34(23)19-8-9-19)14-20(35)13-21(24(38)31-11-10-22(36)37)16-2-1-3-17(12-16)26(28,29)30/h1-7,12,19,21H,8-11,13-14H2,(H,31,38)(H,36,37).
What are the key properties of 3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid?
3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid has a molecular weight of 564.95 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-4-oxo-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 157077288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).