3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide

C27H24ClF3N4O3 — CID 87781204

IUPAC3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1ccc2c(ccn2-c2ccc(NC(=O)N(O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1)C(N)=O
InChIInChI=1S/C27H24ClF3N4O3/c1-26(2,24(32)36)15-16-3-10-23-17(13-16)11-12-34(23)19-6-4-18(5-7-19)33-25(37)35(38)20-8-9-22(28)21(14-20)27(29,30)31/h3-14,38H,15H2,1-2H3,(H2,32,36)(H,33,37)
InChIKeyJDGBXLGQQOQJCW-UHFFFAOYSA-N
MW544.96 g/mol
LogP6.78
Rot. Bonds6

About 3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide

3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide (PubChem CID 87781204) has the molecular formula C27H24ClF3N4O3 and a molecular weight of 544.96 g/mol. Its IUPAC name is 3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide
PubChem CID87781204
Molecular FormulaC27H24ClF3N4O3
Molecular Weight544.96 g/mol
Exact Mass544.15
IUPAC Name3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1ccc2c(ccn2-c2ccc(NC(=O)N(O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1)C(N)=O
InChIInChI=1S/C27H24ClF3N4O3/c1-26(2,24(32)36)15-16-3-10-23-17(13-16)11-12-34(23)19-6-4-18(5-7-19)33-25(37)35(38)20-8-9-22(28)21(14-20)27(29,30)31/h3-14,38H,15H2,1-2H3,(H2,32,36)(H,33,37)
InChIKeyJDGBXLGQQOQJCW-UHFFFAOYSA-N
XLogP6.78
TPSA100.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.96
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]methyl]-N-methylpyridine-2-carboxamide
CID 145979395
3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 49864376
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[1-(3-fluorobenzoyl)indol-5-yl]urea
CID 169501408
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea
CID 11503514
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea
CID 11662262
N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide
CID 23154920
3-[4-(5-Aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea
CID 23154932
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-indol-1-ylphenyl)urea
CID 23154936
1-[4-(4-Aminoindol-1-yl)phenyl]-3-(4-chloro-3-(trifluoromethyl)phenyl)-3-hydroxyurea hydrochloride
CID 23154948
3-[4-(4-Aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea
CID 23154949
1-{4-[5-(5-tert-Butyl-[1,2,4]oxadiazol-3-yl)indol-1-yl]phenyl}-3-(4-chloro-3-(trifluoromethyl)phenyl)urea
CID 23154958
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-{4-[5-(5-methyl-[1,2,4]oxadiazol-3-yl)indol-1-yl]phenyl}urea
CID 23154959

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide (CID 87781204) is 3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide is CC(C)(Cc1ccc2c(ccn2-c2ccc(NC(=O)N(O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1)C(N)=O.
What is the InChIKey of 3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide?
The InChIKey is JDGBXLGQQOQJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O3/c1-26(2,24(32)36)15-16-3-10-23-17(13-16)11-12-34(23)19-6-4-18(5-7-19)33-25(37)35(38)20-8-9-22(28)21(14-20)27(29,30)31/h3-14,38H,15H2,1-2H3,(H2,32,36)(H,33,37).
What are the key properties of 3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide?
3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide has a molecular weight of 544.96 g/mol, XLogP of 6.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 87781204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).