2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate

C35H45F2N3O3 — CID 177029734

IUPAC2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate
SMILESC/C=C\c1cc(CN(C)C)nc(Cc2cccc(CCC(=O)OC)c2)c1/C=C/CC.CC.NC(=O)c1c(F)cccc1F
InChIInChI=1S/C26H34N2O2.C7H5F2NO.C2H6/c1-6-8-13-24-22(10-7-2)18-23(19-28(3)4)27-25(24)17-21-12-9-11-20(16-21)14-15-26(29)30-5;8-4-2-1-3-5(9)6(4)7(10)11;1-2/h7-13,16,18H,6,14-15,17,19H2,1-5H3;1-3H,(H2,10,11);1-2H3/b10-7-,13-8+;;
InChIKeyZQTRGUXDTRJPHP-BTLCPKICSA-N
MW593.76 g/mol
LogP7.39
Rot. Bonds11

About 2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate

2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate (PubChem CID 177029734) has the molecular formula C35H45F2N3O3 and a molecular weight of 593.76 g/mol. Its IUPAC name is 2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate.

Molecular Properties

Compound Name2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate
PubChem CID177029734
Molecular FormulaC35H45F2N3O3
Molecular Weight593.76 g/mol
Exact Mass593.34
IUPAC Name2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate
SMILESC/C=C\c1cc(CN(C)C)nc(Cc2cccc(CCC(=O)OC)c2)c1/C=C/CC.CC.NC(=O)c1c(F)cccc1F
InChIInChI=1S/C26H34N2O2.C7H5F2NO.C2H6/c1-6-8-13-24-22(10-7-2)18-23(19-28(3)4)27-25(24)17-21-12-9-11-20(16-21)14-15-26(29)30-5;8-4-2-1-3-5(9)6(4)7(10)11;1-2/h7-13,16,18H,6,14-15,17,19H2,1-5H3;1-3H,(H2,10,11);1-2H3/b10-7-,13-8+;;
InChIKeyZQTRGUXDTRJPHP-BTLCPKICSA-N
XLogP7.39
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate with MolForge

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Related Compounds

Ethyl 1-(5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpicolinoyl)piperidine-4-carboxylate
CID 53321202
(3S)-3-[[6-(2-fluoro-5-methylphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60141230
(3S)-3-(2-fluorophenyl)-3-[[6-(2-fluorophenyl)pyridine-2-carbonyl]amino]propanoic acid
CID 60142614
(3S)-3-[[6-(2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 60142751
(3S)-3-(4-fluorophenyl)-3-[[6-(2-fluorophenyl)pyridine-2-carbonyl]amino]propanoic acid
CID 60142882
(3S)-3-(3-fluorophenyl)-3-[[6-(2-fluorophenyl)pyridine-2-carbonyl]amino]propanoic acid
CID 60143006
Methyl 2-[[5-(aminomethyl)-4-(2,4-difluorophenyl)-6-methylpyridine-2-carbonyl]amino]acetate
CID 53321203
(3S)-3-[[6-(2-fluorophenyl)pyridine-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 92044338
N-[1-[6-[3-(trifluoromethyl)phenyl]pyridin-2-yl]ethyl]benzamide
CID 58484074
N-[[6-[3-(trifluoromethyl)phenyl]pyridin-2-yl]methyl]benzamide
CID 58484152
1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802467
3-(3-{[6-(4-Fluoro-phenyl)-pyridine-2-carbonyl]amino}-phenyl)-propionic acid ethyl ester
CID 59654758

Frequently Asked Questions

What is the IUPAC name of 2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate?
The IUPAC name of 2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate (CID 177029734) is 2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate.
What is the SMILES notation for 2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate?
The canonical SMILES for 2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate is C/C=C\c1cc(CN(C)C)nc(Cc2cccc(CCC(=O)OC)c2)c1/C=C/CC.CC.NC(=O)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate?
The InChIKey is ZQTRGUXDTRJPHP-BTLCPKICSA-N. The full InChI is InChI=1S/C26H34N2O2.C7H5F2NO.C2H6/c1-6-8-13-24-22(10-7-2)18-23(19-28(3)4)27-25(24)17-21-12-9-11-20(16-21)14-15-26(29)30-5;8-4-2-1-3-5(9)6(4)7(10)11;1-2/h7-13,16,18H,6,14-15,17,19H2,1-5H3;1-3H,(H2,10,11);1-2H3/b10-7-,13-8+;;.
What are the key properties of 2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate?
2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate has a molecular weight of 593.76 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate is sourced from PubChem (CID 177029734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).