(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide

C26H19F4N3O2 — CID 122640074

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1ccc2c(F)c(-c3ccccc3)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C26H19F4N3O2/c1-25(35,24(34)32-18-8-7-17(14-31)21(13-18)26(28,29)30)15-33-12-11-20-22(33)10-9-19(23(20)27)16-5-3-2-4-6-16/h2-13,35H,15H2,1H3,(H,32,34)/t25-/m0/s1
InChIKeyBWAFDNSBMGZBLB-VWLOTQADSA-N
MW481.45 g/mol
LogP5.73
Rot. Bonds5

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide (PubChem CID 122640074) has the molecular formula C26H19F4N3O2 and a molecular weight of 481.45 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
PubChem CID122640074
Molecular FormulaC26H19F4N3O2
Molecular Weight481.45 g/mol
Exact Mass481.14
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1ccc2c(F)c(-c3ccccc3)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C26H19F4N3O2/c1-25(35,24(34)32-18-8-7-17(14-31)21(13-18)26(28,29)30)15-33-12-11-20-22(33)10-9-19(23(20)27)16-5-3-2-4-6-16/h2-13,35H,15H2,1H3,(H,32,34)/t25-/m0/s1
InChIKeyBWAFDNSBMGZBLB-VWLOTQADSA-N
XLogP5.73
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 55.73
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-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide (CID 122640074) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide is C[C@](O)(Cn1ccc2c(F)c(-c3ccccc3)ccc21)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-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?
The InChIKey is BWAFDNSBMGZBLB-VWLOTQADSA-N. The full InChI is InChI=1S/C26H19F4N3O2/c1-25(35,24(34)32-18-8-7-17(14-31)21(13-18)26(28,29)30)15-33-12-11-20-22(33)10-9-19(23(20)27)16-5-3-2-4-6-16/h2-13,35H,15H2,1H3,(H,32,34)/t25-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide has a molecular weight of 481.45 g/mol, XLogP of 5.73, 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-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 122640074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).