(2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline

C52H50F2N2O5S — CID 167709414

IUPAC(2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline
SMILESCc1ccc(N)cc1.O=C(Nc1ccc(SCc2ccccc2)cc1)[C@H](Cc1ccccc1)OCc1ccc(F)cc1.O=C(O)[C@H](Cc1ccccc1)OCc1ccc(F)cc1
InChIInChI=1S/C29H26FNO2S.C16H15FO3.C7H9N/c30-25-13-11-23(12-14-25)20-33-28(19-22-7-3-1-4-8-22)29(32)31-26-15-17-27(18-16-26)34-21-24-9-5-2-6-10-24;17-14-8-6-13(7-9-14)11-20-15(16(18)19)10-12-4-2-1-3-5-12;1-6-2-4-7(8)5-3-6/h1-18,28H,19-21H2,(H,31,32);1-9,15H,10-11H2,(H,18,19);2-5H,8H2,1H3/t28-;15-;/m00./s1
InChIKeyZPAAFXVIVQRVAH-SKQGQZHNSA-N
MW853.04 g/mol
LogP11.50
Rot. Bonds16

About (2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline

(2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline (PubChem CID 167709414) has the molecular formula C52H50F2N2O5S and a molecular weight of 853.04 g/mol. Its IUPAC name is (2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline.

Molecular Properties

Compound Name(2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline
PubChem CID167709414
Molecular FormulaC52H50F2N2O5S
Molecular Weight853.04 g/mol
Exact Mass852.34
IUPAC Name(2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline
SMILESCc1ccc(N)cc1.O=C(Nc1ccc(SCc2ccccc2)cc1)[C@H](Cc1ccccc1)OCc1ccc(F)cc1.O=C(O)[C@H](Cc1ccccc1)OCc1ccc(F)cc1
InChIInChI=1S/C29H26FNO2S.C16H15FO3.C7H9N/c30-25-13-11-23(12-14-25)20-33-28(19-22-7-3-1-4-8-22)29(32)31-26-15-17-27(18-16-26)34-21-24-9-5-2-6-10-24;17-14-8-6-13(7-9-14)11-20-15(16(18)19)10-12-4-2-1-3-5-12;1-6-2-4-7(8)5-3-6/h1-18,28H,19-21H2,(H,31,32);1-9,15H,10-11H2,(H,18,19);2-5H,8H2,1H3/t28-;15-;/m00./s1
InChIKeyZPAAFXVIVQRVAH-SKQGQZHNSA-N
XLogP11.50
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.04
LogP ≤ 511.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide
CID 167593912
(2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
CID 94019252
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid
CID 132552080
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]benzamide
CID 3731209
2-(4-tert-butylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
CID 132670053
(2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 764190
(2R,3R)-4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 828970
N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene
CID 156652583
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
2-phenylmethoxybutanoic acid
CID 11816388
N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;methane
CID 167613195
2-bromo-N-(4-methylphenyl)-3-phenylpropanamide
CID 43845154

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline?
The IUPAC name of (2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline (CID 167709414) is (2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline.
What is the SMILES notation for (2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline?
The canonical SMILES for (2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline is Cc1ccc(N)cc1.O=C(Nc1ccc(SCc2ccccc2)cc1)[C@H](Cc1ccccc1)OCc1ccc(F)cc1.O=C(O)[C@H](Cc1ccccc1)OCc1ccc(F)cc1.
What is the InChIKey of (2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline?
The InChIKey is ZPAAFXVIVQRVAH-SKQGQZHNSA-N. The full InChI is InChI=1S/C29H26FNO2S.C16H15FO3.C7H9N/c30-25-13-11-23(12-14-25)20-33-28(19-22-7-3-1-4-8-22)29(32)31-26-15-17-27(18-16-26)34-21-24-9-5-2-6-10-24;17-14-8-6-13(7-9-14)11-20-15(16(18)19)10-12-4-2-1-3-5-12;1-6-2-4-7(8)5-3-6/h1-18,28H,19-21H2,(H,31,32);1-9,15H,10-11H2,(H,18,19);2-5H,8H2,1H3/t28-;15-;/m00./s1.
What are the key properties of (2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline?
(2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline has a molecular weight of 853.04 g/mol, XLogP of 11.50, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline is sourced from PubChem (CID 167709414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).