(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide

C26H20F3N3O2 — CID 122640131

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide
SMILESC[C@](O)(Cn1ccc2c(-c3ccccc3)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C26H20F3N3O2/c1-25(34,24(33)31-19-11-10-18(15-30)22(14-19)26(27,28)29)16-32-13-12-21-20(8-5-9-23(21)32)17-6-3-2-4-7-17/h2-14,34H,16H2,1H3,(H,31,33)/t25-/m0/s1
InChIKeyXXKGRTRHKBWMNU-VWLOTQADSA-N
MW463.46 g/mol
LogP5.59
Rot. Bonds5

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide (PubChem CID 122640131) has the molecular formula C26H20F3N3O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide
PubChem CID122640131
Molecular FormulaC26H20F3N3O2
Molecular Weight463.46 g/mol
Exact Mass463.15
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide
SMILESC[C@](O)(Cn1ccc2c(-c3ccccc3)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C26H20F3N3O2/c1-25(34,24(33)31-19-11-10-18(15-30)22(14-19)26(27,28)29)16-32-13-12-21-20(8-5-9-23(21)32)17-6-3-2-4-7-17/h2-14,34H,16H2,1H3,(H,31,33)/t25-/m0/s1
InChIKeyXXKGRTRHKBWMNU-VWLOTQADSA-N
XLogP5.59
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 55.59
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]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide (CID 122640131) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide is C[C@](O)(Cn1ccc2c(-c3ccccc3)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide?
The InChIKey is XXKGRTRHKBWMNU-VWLOTQADSA-N. The full InChI is InChI=1S/C26H20F3N3O2/c1-25(34,24(33)31-19-11-10-18(15-30)22(14-19)26(27,28)29)16-32-13-12-21-20(8-5-9-23(21)32)17-6-3-2-4-7-17/h2-14,34H,16H2,1H3,(H,31,33)/t25-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide has a molecular weight of 463.46 g/mol, XLogP of 5.59, 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]-2-hydroxy-2-methyl-3-(4-phenylindol-1-yl)propanamide is sourced from PubChem (CID 122640131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).