2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid

C27H28F4N4O3S — CID 51347460

IUPAC2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid
SMILESCN(C(=O)c1ccc(N(C(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)C(C)(C)C(=O)O)cc1F)C1CCCCC1
InChIInChI=1S/C27H28F4N4O3S/c1-26(2,24(37)38)35(25(39)33-17-10-9-16(15-32)21(13-17)27(29,30)31)19-11-12-20(22(28)14-19)23(36)34(3)18-7-5-4-6-8-18/h9-14,18H,4-8H2,1-3H3,(H,33,39)(H,37,38)
InChIKeyGWPSIKJQPAJJGA-UHFFFAOYSA-N
MW564.61 g/mol
LogP6.19
Rot. Bonds6

About 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid

2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid (PubChem CID 51347460) has the molecular formula C27H28F4N4O3S and a molecular weight of 564.61 g/mol. Its IUPAC name is 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid
PubChem CID51347460
Molecular FormulaC27H28F4N4O3S
Molecular Weight564.61 g/mol
Exact Mass564.18
IUPAC Name2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid
SMILESCN(C(=O)c1ccc(N(C(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)C(C)(C)C(=O)O)cc1F)C1CCCCC1
InChIInChI=1S/C27H28F4N4O3S/c1-26(2,24(37)38)35(25(39)33-17-10-9-16(15-32)21(13-17)27(29,30)31)19-11-12-20(22(28)14-19)23(36)34(3)18-7-5-4-6-8-18/h9-14,18H,4-8H2,1-3H3,(H,33,39)(H,37,38)
InChIKeyGWPSIKJQPAJJGA-UHFFFAOYSA-N
XLogP6.19
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid
CID 51347165
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-chloro-N-cycloheptyl-2-fluoro-N-methylbenzamide
CID 112805278
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea
CID 111475536
methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate
CID 155928663
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea
CID 116509070
butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate
CID 174317621
N-cyclobutyl-2-fluoro-4-hydroxy-N-methylbenzamide
CID 103940219
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea
CID 116509077
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021

Frequently Asked Questions

What is the IUPAC name of 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid?
The IUPAC name of 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid (CID 51347460) is 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid?
The canonical SMILES for 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid is CN(C(=O)c1ccc(N(C(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)C(C)(C)C(=O)O)cc1F)C1CCCCC1.
What is the InChIKey of 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid?
The InChIKey is GWPSIKJQPAJJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O3S/c1-26(2,24(37)38)35(25(39)33-17-10-9-16(15-32)21(13-17)27(29,30)31)19-11-12-20(22(28)14-19)23(36)34(3)18-7-5-4-6-8-18/h9-14,18H,4-8H2,1-3H3,(H,33,39)(H,37,38).
What are the key properties of 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid?
2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid has a molecular weight of 564.61 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-4-[cyclohexyl(methyl)carbamoyl]-3-fluoroanilino]-2-methylpropanoic acid is sourced from PubChem (CID 51347460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).