2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide

C27H22F3N3O3 — CID 91063520

IUPAC2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide
SMILESCC(O)C(COc1ccc(C#N)cc1)(Cc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C27H22F3N3O3/c1-18(34)26(14-19-5-3-2-4-6-19,17-36-23-11-7-20(15-31)8-12-23)25(35)33-22-10-9-21(16-32)24(13-22)27(28,29)30/h2-13,18,34H,14,17H2,1H3,(H,33,35)
InChIKeySRUPGXBPWOWMOO-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.08
Rot. Bonds8

About 2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide

2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide (PubChem CID 91063520) has the molecular formula C27H22F3N3O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide.

Molecular Properties

Compound Name2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide
PubChem CID91063520
Molecular FormulaC27H22F3N3O3
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC Name2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide
SMILESCC(O)C(COc1ccc(C#N)cc1)(Cc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C27H22F3N3O3/c1-18(34)26(14-19-5-3-2-4-6-19,17-36-23-11-7-20(15-31)8-12-23)25(35)33-22-10-9-21(16-32)24(13-22)27(28,29)30/h2-13,18,34H,14,17H2,1H3,(H,33,35)
InChIKeySRUPGXBPWOWMOO-UHFFFAOYSA-N
XLogP5.08
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-ethylphenoxy)-2-hydroxy-2-methylpropanamide
CID 166112142
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
3-[3,5-bis(trifluoromethyl)phenoxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043517
4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile
CID 126600299
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949
3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 166750218
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
CID 154749442
(2S)-3-(4-cyano-2-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122650647
4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid
CID 69069928

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide?
The IUPAC name of 2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide (CID 91063520) is 2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide.
What is the SMILES notation for 2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide?
The canonical SMILES for 2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide is CC(O)C(COc1ccc(C#N)cc1)(Cc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide?
The InChIKey is SRUPGXBPWOWMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3/c1-18(34)26(14-19-5-3-2-4-6-19,17-36-23-11-7-20(15-31)8-12-23)25(35)33-22-10-9-21(16-32)24(13-22)27(28,29)30/h2-13,18,34H,14,17H2,1H3,(H,33,35).
What are the key properties of 2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide?
2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide has a molecular weight of 493.49 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[(4-cyanophenoxy)methyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxybutanamide is sourced from PubChem (CID 91063520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).