[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate

C22H26F2N2O4 — CID 175228183

IUPAC[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)OC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C22H26F2N2O4/c1-22(2,3)25-21(28)30-19(12-14-10-15(23)13-16(24)11-14)20(27)26(4)17-6-8-18(29-5)9-7-17/h6-11,13,19H,12H2,1-5H3,(H,25,28)/t19-/m0/s1
InChIKeyFCCITNRIIYPNHQ-IBGZPJMESA-N
MW420.46 g/mol
LogP4.07
Rot. Bonds6

About [(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate

[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate (PubChem CID 175228183) has the molecular formula C22H26F2N2O4 and a molecular weight of 420.46 g/mol. Its IUPAC name is [(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate
PubChem CID175228183
Molecular FormulaC22H26F2N2O4
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)OC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C22H26F2N2O4/c1-22(2,3)25-21(28)30-19(12-14-10-15(23)13-16(24)11-14)20(27)26(4)17-6-8-18(29-5)9-7-17/h6-11,13,19H,12H2,1-5H3,(H,25,28)/t19-/m0/s1
InChIKeyFCCITNRIIYPNHQ-IBGZPJMESA-N
XLogP4.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-3-(3-ethenylphenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 90280491
(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 175228171
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987
tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 134371554
(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
tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane
CID 160783229
(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
(2S)-2-amino-N-cyclopropyl-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)propanamide
CID 122648496
(2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 171713972
phenyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 122648168
(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate (CID 175228183) is [(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate is COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)OC(=O)NC(C)(C)C)cc1.
What is the InChIKey of [(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate?
The InChIKey is FCCITNRIIYPNHQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26F2N2O4/c1-22(2,3)25-21(28)30-19(12-14-10-15(23)13-16(24)11-14)20(27)26(4)17-6-8-18(29-5)9-7-17/h6-11,13,19H,12H2,1-5H3,(H,25,28)/t19-/m0/s1.
What are the key properties of [(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate?
[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate has a molecular weight of 420.46 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175228183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).