butyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid

C27H29ClF3N5O4 — CID 123684731

IUPACbutyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
SMILESCCCCN(C(=O)O)C(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H29ClF3N5O4/c1-2-3-14-34(26(39)40)22(20-6-4-5-7-21(20)27(29,30)31)15-32-23(37)16-35-25(38)36(19-12-13-19)24(33-35)17-8-10-18(28)11-9-17/h4-11,19,22H,2-3,12-16H2,1H3,(H,32,37)(H,39,40)
InChIKeyKEAMPOPPDGYXTO-UHFFFAOYSA-N
MW580.01 g/mol
LogP5.36
Rot. Bonds11

About butyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid

butyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid (PubChem CID 123684731) has the molecular formula C27H29ClF3N5O4 and a molecular weight of 580.01 g/mol. Its IUPAC name is butyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Namebutyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
PubChem CID123684731
Molecular FormulaC27H29ClF3N5O4
Molecular Weight580.01 g/mol
Exact Mass579.19
IUPAC Namebutyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
SMILESCCCCN(C(=O)O)C(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H29ClF3N5O4/c1-2-3-14-34(26(39)40)22(20-6-4-5-7-21(20)27(29,30)31)15-32-23(37)16-35-25(38)36(19-12-13-19)24(33-35)17-8-10-18(28)11-9-17/h4-11,19,22H,2-3,12-16H2,1H3,(H,32,37)(H,39,40)
InChIKeyKEAMPOPPDGYXTO-UHFFFAOYSA-N
XLogP5.36
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.01
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze butyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 123784020
tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 118040903
N-benzyl-2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 58011772
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 143582173
2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 58012033
ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate
CID 58011757
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide
CID 58011897
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 58012067
[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
[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87103465
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
2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 58012218

Frequently Asked Questions

What is the IUPAC name of butyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The IUPAC name of butyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid (CID 123684731) is butyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for butyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The canonical SMILES for butyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid is CCCCN(C(=O)O)C(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O)c1ccccc1C(F)(F)F.
What is the InChIKey of butyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The InChIKey is KEAMPOPPDGYXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N5O4/c1-2-3-14-34(26(39)40)22(20-6-4-5-7-21(20)27(29,30)31)15-32-23(37)16-35-25(38)36(19-12-13-19)24(33-35)17-8-10-18(28)11-9-17/h4-11,19,22H,2-3,12-16H2,1H3,(H,32,37)(H,39,40).
What are the key properties of butyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
butyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid has a molecular weight of 580.01 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[[2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 123684731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).