(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide

C26H18F5N3O2 — CID 126505404

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1ccc2c(F)cc(-c3ccc(F)cc3)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C26H18F5N3O2/c1-25(36,24(35)33-19-7-4-16(13-32)21(12-19)26(29,30)31)14-34-9-8-20-22(28)10-17(11-23(20)34)15-2-5-18(27)6-3-15/h2-12,36H,14H2,1H3,(H,33,35)/t25-/m0/s1
InChIKeyHJAYGMAMUPGCNX-VWLOTQADSA-N
MW499.44 g/mol
LogP5.87
Rot. Bonds5

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide (PubChem CID 126505404) has the molecular formula C26H18F5N3O2 and a molecular weight of 499.44 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide
PubChem CID126505404
Molecular FormulaC26H18F5N3O2
Molecular Weight499.44 g/mol
Exact Mass499.13
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1ccc2c(F)cc(-c3ccc(F)cc3)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C26H18F5N3O2/c1-25(36,24(35)33-19-7-4-16(13-32)21(12-19)26(29,30)31)14-34-9-8-20-22(28)10-17(11-23(20)34)15-2-5-18(27)6-3-15/h2-12,36H,14H2,1H3,(H,33,35)/t25-/m0/s1
InChIKeyHJAYGMAMUPGCNX-VWLOTQADSA-N
XLogP5.87
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide (CID 126505404) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide is C[C@](O)(Cn1ccc2c(F)cc(-c3ccc(F)cc3)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide?
The InChIKey is HJAYGMAMUPGCNX-VWLOTQADSA-N. The full InChI is InChI=1S/C26H18F5N3O2/c1-25(36,24(35)33-19-7-4-16(13-32)21(12-19)26(29,30)31)14-34-9-8-20-22(28)10-17(11-23(20)34)15-2-5-18(27)6-3-15/h2-12,36H,14H2,1H3,(H,33,35)/t25-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide has a molecular weight of 499.44 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 126505404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).