2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide

C23H26F2N2O3 — CID 24544778

IUPAC2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
SMILESC=CCOc1ccc(CN(C)C(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1
InChIInChI=1S/C23H26F2N2O3/c1-5-13-30-17-11-9-16(10-12-17)14-27(4)23(29)21(15(2)3)26-22(28)20-18(24)7-6-8-19(20)25/h5-12,15,21H,1,13-14H2,2-4H3,(H,26,28)/t21-/m0/s1
InChIKeyIUDAHDRHETUCOJ-NRFANRHFSA-N
MW416.47 g/mol
LogP3.94
Rot. Bonds9

About 2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide

2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 24544778) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID24544778
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
SMILESC=CCOc1ccc(CN(C)C(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1
InChIInChI=1S/C23H26F2N2O3/c1-5-13-30-17-11-9-16(10-12-17)14-27(4)23(29)21(15(2)3)26-22(28)20-18(24)7-6-8-19(20)25/h5-12,15,21H,1,13-14H2,2-4H3,(H,26,28)/t21-/m0/s1
InChIKeyIUDAHDRHETUCOJ-NRFANRHFSA-N
XLogP3.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide
CID 24544774
N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 42910277
5-amino-N,2-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pentanamide
CID 104684286
4-methoxy-N-[1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51155127
3-amino-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
CID 54868947
(2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55942559
N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 78796190
N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55437595
3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide
CID 34845026
(2S)-2-amino-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]hexanamide
CID 103830978
(4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 27319913
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-[(1R)-1-phenylethyl]acetamide
CID 9168111

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide (CID 24544778) is 2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide is C=CCOc1ccc(CN(C)C(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1.
What is the InChIKey of 2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is IUDAHDRHETUCOJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c1-5-13-30-17-11-9-16(10-12-17)14-27(4)23(29)21(15(2)3)26-22(28)20-18(24)7-6-8-19(20)25/h5-12,15,21H,1,13-14H2,2-4H3,(H,26,28)/t21-/m0/s1.
What are the key properties of 2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide?
2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 416.47 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 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-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 24544778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).