tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate

C23H28F2N2O3 — CID 69489029

IUPACtert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate
SMILESCN(Cc1ccccc1F)C(=O)CC(Cc1ccccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H28F2N2O3/c1-23(2,3)30-22(29)26-18(13-16-9-5-7-11-19(16)24)14-21(28)27(4)15-17-10-6-8-12-20(17)25/h5-12,18H,13-15H2,1-4H3,(H,26,29)
InChIKeyIOMPSERRLKOLIN-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.45
Rot. Bonds7

About tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate

tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate (PubChem CID 69489029) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate
PubChem CID69489029
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC Nametert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate
SMILESCN(Cc1ccccc1F)C(=O)CC(Cc1ccccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H28F2N2O3/c1-23(2,3)30-22(29)26-18(13-16-9-5-7-11-19(16)24)14-21(28)27(4)15-17-10-6-8-12-20(17)25/h5-12,18H,13-15H2,1-4H3,(H,26,29)
InChIKeyIOMPSERRLKOLIN-UHFFFAOYSA-N
XLogP4.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 72575955
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
(2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7020831
tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 158415093
tert-butyl N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 110409696
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
tert-butyl N-[(2R)-4-[3-(benzylcarbamoyl)azetidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
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tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 59841165
4-amino-N-[(2-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 81070310
tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 59841239
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate (CID 69489029) is tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate is CN(Cc1ccccc1F)C(=O)CC(Cc1ccccc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate?
The InChIKey is IOMPSERRLKOLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-23(2,3)30-22(29)26-18(13-16-9-5-7-11-19(16)24)14-21(28)27(4)15-17-10-6-8-12-20(17)25/h5-12,18H,13-15H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate has a molecular weight of 418.48 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 69489029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).