(2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide

C40H54F4N4O6S — CID 145175768

IUPAC(2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide
SMILESCC.CCSN[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc(OC)cc1.CNC(C)Cc1cc(F)cc(F)c1.COc1ccc(N(C)C=O)cc1.OO
InChIInChI=1S/C19H22F2N2O2S.C10H13F2N.C9H11NO2.C2H6.H2O2/c1-4-26-22-18(11-13-9-14(20)12-15(21)10-13)19(24)23(2)16-5-7-17(25-3)8-6-16;1-7(13-2)3-8-4-9(11)6-10(12)5-8;1-10(7-11)8-3-5-9(12-2)6-4-8;2*1-2/h5-10,12,18,22H,4,11H2,1-3H3;4-7,13H,3H2,1-2H3;3-7H,1-2H3;1-2H3;1-2H/t18-;;;;/m0..../s1
InChIKeyPOCMFSOKAZWXHI-DEXDRMDJSA-N
MW794.95 g/mol
LogP8.25
Rot. Bonds14

About (2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide

(2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide (PubChem CID 145175768) has the molecular formula C40H54F4N4O6S and a molecular weight of 794.95 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide
PubChem CID145175768
Molecular FormulaC40H54F4N4O6S
Molecular Weight794.95 g/mol
Exact Mass794.37
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide
SMILESCC.CCSN[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc(OC)cc1.CNC(C)Cc1cc(F)cc(F)c1.COc1ccc(N(C)C=O)cc1.OO
InChIInChI=1S/C19H22F2N2O2S.C10H13F2N.C9H11NO2.C2H6.H2O2/c1-4-26-22-18(11-13-9-14(20)12-15(21)10-13)19(24)23(2)16-5-7-17(25-3)8-6-16;1-7(13-2)3-8-4-9(11)6-10(12)5-8;1-10(7-11)8-3-5-9(12-2)6-4-8;2*1-2/h5-10,12,18,22H,4,11H2,1-3H3;4-7,13H,3H2,1-2H3;3-7H,1-2H3;1-2H3;1-2H/t18-;;;;/m0..../s1
InChIKeyPOCMFSOKAZWXHI-DEXDRMDJSA-N
XLogP8.25
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 175228171
(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 134338303
(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-fluoro-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 122647106
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987
[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 175228183
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
(2S)-2-[[2-[4-chloro-3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide
CID 122647111
4-methoxy-N,N-dimethylaniline;N-(4-methoxyphenyl)-N-methylformamide;1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]sulfanyl-3-(1-phenylpropan-2-yl)urea
CID 145176048
tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane
CID 160783229
phenyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 122648168
(2S)-3-(3,5-difluorophenyl)-N-methyl-2-(methylamino)-N-quinoxalin-6-ylpropanamide
CID 122647583
tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 134371554

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide (CID 145175768) is (2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide is CC.CCSN[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc(OC)cc1.CNC(C)Cc1cc(F)cc(F)c1.COc1ccc(N(C)C=O)cc1.OO.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide?
The InChIKey is POCMFSOKAZWXHI-DEXDRMDJSA-N. The full InChI is InChI=1S/C19H22F2N2O2S.C10H13F2N.C9H11NO2.C2H6.H2O2/c1-4-26-22-18(11-13-9-14(20)12-15(21)10-13)19(24)23(2)16-5-7-17(25-3)8-6-16;1-7(13-2)3-8-4-9(11)6-10(12)5-8;1-10(7-11)8-3-5-9(12-2)6-4-8;2*1-2/h5-10,12,18,22H,4,11H2,1-3H3;4-7,13H,3H2,1-2H3;3-7H,1-2H3;1-2H3;1-2H/t18-;;;;/m0..../s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide?
(2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide has a molecular weight of 794.95 g/mol, XLogP of 8.25, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-(ethylsulfanylamino)-N-(4-methoxyphenyl)-N-methylpropanamide;1-(3,5-difluorophenyl)-N-methylpropan-2-amine;ethane;hydrogen peroxide;N-(4-methoxyphenyl)-N-methylformamide is sourced from PubChem (CID 145175768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).