N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide

C60H53F5N4O3S2 — CID 167540636

IUPACN-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)CN(C(=O)C(F)(F)F)c1ccc(SCc2ccccc2)cc1)c1ccc(F)cc1.O=C(N[C@H](CNc1ccc(SCc2ccccc2)cc1)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C31H26F4N2O2S.C29H27FN2OS/c32-25-13-11-24(12-14-25)29(38)36-26(19-22-7-3-1-4-8-22)20-37(30(39)31(33,34)35)27-15-17-28(18-16-27)40-21-23-9-5-2-6-10-23;30-25-13-11-24(12-14-25)29(33)32-27(19-22-7-3-1-4-8-22)20-31-26-15-17-28(18-16-26)34-21-23-9-5-2-6-10-23/h1-18,26H,19-21H2,(H,36,38);1-18,27,31H,19-21H2,(H,32,33)/t26-;27-/m00/s1
InChIKeyBDIWARFYOSDHMB-HPYPMCNQSA-N
MW1037.23 g/mol
LogP13.63
Rot. Bonds20

About N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide (PubChem CID 167540636) has the molecular formula C60H53F5N4O3S2 and a molecular weight of 1037.23 g/mol. Its IUPAC name is N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide
PubChem CID167540636
Molecular FormulaC60H53F5N4O3S2
Molecular Weight1037.23 g/mol
Exact Mass1036.35
IUPAC NameN-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)CN(C(=O)C(F)(F)F)c1ccc(SCc2ccccc2)cc1)c1ccc(F)cc1.O=C(N[C@H](CNc1ccc(SCc2ccccc2)cc1)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C31H26F4N2O2S.C29H27FN2OS/c32-25-13-11-24(12-14-25)29(38)36-26(19-22-7-3-1-4-8-22)20-37(30(39)31(33,34)35)27-15-17-28(18-16-27)40-21-23-9-5-2-6-10-23;30-25-13-11-24(12-14-25)29(33)32-27(19-22-7-3-1-4-8-22)20-31-26-15-17-28(18-16-26)34-21-23-9-5-2-6-10-23/h1-18,26H,19-21H2,(H,36,38);1-18,27,31H,19-21H2,(H,32,33)/t26-;27-/m00/s1
InChIKeyBDIWARFYOSDHMB-HPYPMCNQSA-N
XLogP13.63
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.23
LogP ≤ 513.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]benzamide
CID 3731209
N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide
CID 156652832
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
N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide
CID 156652788
N-(2-amino-2-methylpropyl)-4-benzylsulfanylbenzamide
CID 119629882
4-benzylsulfanyl-N-(4-hydroxy-2-methylpentyl)benzamide
CID 111447030
N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene
CID 156652583
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
4-amino-N-[1-(dimethylamino)-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 117067649
N-[(2S)-1-anilino-3-phenylpropan-2-yl]-2-diphenylphosphanylbenzamide
CID 51041221
N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride
CID 167609861
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide (CID 167540636) is N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide is O=C(N[C@@H](Cc1ccccc1)CN(C(=O)C(F)(F)F)c1ccc(SCc2ccccc2)cc1)c1ccc(F)cc1.O=C(N[C@H](CNc1ccc(SCc2ccccc2)cc1)Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide?
The InChIKey is BDIWARFYOSDHMB-HPYPMCNQSA-N. The full InChI is InChI=1S/C31H26F4N2O2S.C29H27FN2OS/c32-25-13-11-24(12-14-25)29(38)36-26(19-22-7-3-1-4-8-22)20-37(30(39)31(33,34)35)27-15-17-28(18-16-27)40-21-23-9-5-2-6-10-23;30-25-13-11-24(12-14-25)29(33)32-27(19-22-7-3-1-4-8-22)20-31-26-15-17-28(18-16-26)34-21-23-9-5-2-6-10-23/h1-18,26H,19-21H2,(H,36,38);1-18,27,31H,19-21H2,(H,32,33)/t26-;27-/m00/s1.
What are the key properties of N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide has a molecular weight of 1037.23 g/mol, XLogP of 13.63, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 167540636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).