5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide

C22H21ClF4N2O2 — CID 59205417

IUPAC5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
SMILESCC(C)(CO)CNC(=O)c1cc2cc(Cl)ccc2n1Cc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C22H21ClF4N2O2/c1-21(2,12-30)11-28-20(31)19-9-13-7-15(23)3-6-18(13)29(19)10-14-8-16(24)4-5-17(14)22(25,26)27/h3-9,30H,10-12H2,1-2H3,(H,28,31)
InChIKeyRPIAERNZVLHTLF-UHFFFAOYSA-N
MW456.87 g/mol
LogP5.25
Rot. Bonds6

About 5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide

5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide (PubChem CID 59205417) has the molecular formula C22H21ClF4N2O2 and a molecular weight of 456.87 g/mol. Its IUPAC name is 5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
PubChem CID59205417
Molecular FormulaC22H21ClF4N2O2
Molecular Weight456.87 g/mol
Exact Mass456.12
IUPAC Name5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
SMILESCC(C)(CO)CNC(=O)c1cc2cc(Cl)ccc2n1Cc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C22H21ClF4N2O2/c1-21(2,12-30)11-28-20(31)19-9-13-7-15(23)3-6-18(13)29(19)10-14-8-16(24)4-5-17(14)22(25,26)27/h3-9,30H,10-12H2,1-2H3,(H,28,31)
InChIKeyRPIAERNZVLHTLF-UHFFFAOYSA-N
XLogP5.25
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.87
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The IUPAC name of 5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide (CID 59205417) is 5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide.
What is the SMILES notation for 5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The canonical SMILES for 5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide is CC(C)(CO)CNC(=O)c1cc2cc(Cl)ccc2n1Cc1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The InChIKey is RPIAERNZVLHTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N2O2/c1-21(2,12-30)11-28-20(31)19-9-13-7-15(23)3-6-18(13)29(19)10-14-8-16(24)4-5-17(14)22(25,26)27/h3-9,30H,10-12H2,1-2H3,(H,28,31).
What are the key properties of 5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide has a molecular weight of 456.87 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide is sourced from PubChem (CID 59205417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).