tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate

C21H23F2N3O4 — CID 55501862

IUPACtert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
SMILESCNC(=O)C(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2N3O4/c1-21(2,3)30-20(29)25-14-8-5-12(6-9-14)18(27)26-17(19(28)24-4)13-7-10-15(22)16(23)11-13/h5-11,17H,1-4H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyHRYUESUKPOCQGC-UHFFFAOYSA-N
MW419.43 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate (PubChem CID 55501862) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
PubChem CID55501862
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Nametert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
SMILESCNC(=O)C(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2N3O4/c1-21(2,3)30-20(29)25-14-8-5-12(6-9-14)18(27)26-17(19(28)24-4)13-7-10-15(22)16(23)11-13/h5-11,17H,1-4H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyHRYUESUKPOCQGC-UHFFFAOYSA-N
XLogP3.53
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55629313
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 55502073
4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 55483213
4-(difluoromethoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methoxybenzamide
CID 55483410
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 55502416
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55651965
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methoxymethyl)benzamide
CID 134051659
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 55691366
3-(diethylsulfamoyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methylbenzamide
CID 55483705
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate (CID 55501862) is tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate is CNC(=O)C(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate?
The InChIKey is HRYUESUKPOCQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-21(2,3)30-20(29)25-14-8-5-12(6-9-14)18(27)26-17(19(28)24-4)13-7-10-15(22)16(23)11-13/h5-11,17H,1-4H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate has a molecular weight of 419.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 55501862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).