N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C27H28F2N2O2 — CID 2104226

IUPACN-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28F2N2O2/c1-18(2)25(31-26(32)24-22(28)14-9-15-23(24)29)27(33)30-17-16-21(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,18,21,25H,16-17H2,1-2H3,(H,30,33)(H,31,32)/t25-/m1/s1
InChIKeyDEHDAYDLOOKSGT-RUZDIDTESA-N
MW450.53 g/mol
LogP5.06
Rot. Bonds9

About N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 2104226) has the molecular formula C27H28F2N2O2 and a molecular weight of 450.53 g/mol. Its IUPAC name is N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID2104226
Molecular FormulaC27H28F2N2O2
Molecular Weight450.53 g/mol
Exact Mass450.21
IUPAC NameN-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28F2N2O2/c1-18(2)25(31-26(32)24-22(28)14-9-15-23(24)29)27(33)30-17-16-21(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,18,21,25H,16-17H2,1-2H3,(H,30,33)(H,31,32)/t25-/m1/s1
InChIKeyDEHDAYDLOOKSGT-RUZDIDTESA-N
XLogP5.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 30600780
2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 97012243
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
2,6-difluoro-N-[3-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 119234490
2-[(2-chloro-2-phenylacetyl)amino]-N-(3,3-diphenylpropyl)-3-methylbutanamide
CID 42657080
2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 4837433
N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide;hydrochloride
CID 119508620
N-[(2R)-1-[[3-(dimethylamino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 94145988
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]benzamide
CID 43005455
2,6-difluoro-N-[1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43011713
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 34978740

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 2104226) is N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is DEHDAYDLOOKSGT-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28F2N2O2/c1-18(2)25(31-26(32)24-22(28)14-9-15-23(24)29)27(33)30-17-16-21(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,18,21,25H,16-17H2,1-2H3,(H,30,33)(H,31,32)/t25-/m1/s1.
What are the key properties of N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 450.53 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 2104226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).