2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide

C17H22F2N2O3 — CID 34747404

IUPAC2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C17H22F2N2O3/c1-10(2)15(17(23)20-9-11-5-4-8-24-11)21-16(22)14-12(18)6-3-7-13(14)19/h3,6-7,10-11,15H,4-5,8-9H2,1-2H3,(H,20,23)(H,21,22)/t11-,15-/m0/s1
InChIKeyWWJNFBBEWRXMQT-NHYWBVRUSA-N
MW340.37 g/mol
LogP2.01
Rot. Bonds6

About 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide

2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide (PubChem CID 34747404) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
PubChem CID34747404
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Name2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C17H22F2N2O3/c1-10(2)15(17(23)20-9-11-5-4-8-24-11)21-16(22)14-12(18)6-3-7-13(14)19/h3,6-7,10-11,15H,4-5,8-9H2,1-2H3,(H,20,23)(H,21,22)/t11-,15-/m0/s1
InChIKeyWWJNFBBEWRXMQT-NHYWBVRUSA-N
XLogP2.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
CID 34747399
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
CID 93144997
2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120947312
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 30600780
N-[1-(dicyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 86920575
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]carbamate
CID 110677926
N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 2104226
3-methyl-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 3352161
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40531863
2-chloro-6-fluoro-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 110731260
N-[(2R)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]furan-2-carboxamide
CID 34747152
4,5-difluoro-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7391199

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide (CID 34747404) is 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide?
The InChIKey is WWJNFBBEWRXMQT-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-10(2)15(17(23)20-9-11-5-4-8-24-11)21-16(22)14-12(18)6-3-7-13(14)19/h3,6-7,10-11,15H,4-5,8-9H2,1-2H3,(H,20,23)(H,21,22)/t11-,15-/m0/s1.
What are the key properties of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide?
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide has a molecular weight of 340.37 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 34747404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).