1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide

C29H36F2N2O3S — CID 142242474

IUPAC1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide
SMILESCCc1cccc(CNCCCNC(=O)C2=CCC=CC(CS(C)(=O)=O)=C2)c1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C22H30N2O3S.C7H6F2/c1-3-18-9-6-10-19(14-18)16-23-12-7-13-24-22(25)21-11-5-4-8-20(15-21)17-28(2,26)27;1-5-2-6(8)4-7(9)3-5/h4,6,8-11,14-15,23H,3,5,7,12-13,16-17H2,1-2H3,(H,24,25);2-4H,1H3
InChIKeyOKHMSLMJJLTRTR-UHFFFAOYSA-N
MW530.68 g/mol
LogP4.98
Rot. Bonds10

About 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide

1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 142242474) has the molecular formula C29H36F2N2O3S and a molecular weight of 530.68 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide
PubChem CID142242474
Molecular FormulaC29H36F2N2O3S
Molecular Weight530.68 g/mol
Exact Mass530.24
IUPAC Name1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide
SMILESCCc1cccc(CNCCCNC(=O)C2=CCC=CC(CS(C)(=O)=O)=C2)c1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C22H30N2O3S.C7H6F2/c1-3-18-9-6-10-19(14-18)16-23-12-7-13-24-22(25)21-11-5-4-8-20(15-21)17-28(2,26)27;1-5-2-6(8)4-7(9)3-5/h4,6,8-11,14-15,23H,3,5,7,12-13,16-17H2,1-2H3,(H,24,25);2-4H,1H3
InChIKeyOKHMSLMJJLTRTR-UHFFFAOYSA-N
XLogP4.98
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-ethylphenyl)methylamino]propyl]benzamide
CID 142242535
N-[3-[(3-ethylphenyl)methylamino]propyl]-3-[[2-hydroxyethyl(methyl)amino]methyl]-5-methylbenzamide
CID 142242677
1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 142242779
2-amino-N-[3-[(3-ethylphenyl)methylamino]propyl]acetamide
CID 142205419
N-[3-[(3-ethylphenyl)methylamino]propyl]pyridine-3-carboxamide
CID 142242395
1-N-butyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 69414664
3-fluoro-5-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 86779903
N-[2-[3-[(3-ethylphenyl)methylamino]propylamino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 142242776
3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
CID 68609841
(2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide
CID 142242040
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide
CID 142242501
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide (CID 142242474) is 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide is CCc1cccc(CNCCCNC(=O)C2=CCC=CC(CS(C)(=O)=O)=C2)c1.Cc1cc(F)cc(F)c1.
What is the InChIKey of 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is OKHMSLMJJLTRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S.C7H6F2/c1-3-18-9-6-10-19(14-18)16-23-12-7-13-24-22(25)21-11-5-4-8-20(15-21)17-28(2,26)27;1-5-2-6(8)4-7(9)3-5/h4,6,8-11,14-15,23H,3,5,7,12-13,16-17H2,1-2H3,(H,24,25);2-4H,1H3.
What are the key properties of 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide?
1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 530.68 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]propyl]-6-(methylsulfonylmethyl)cyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 142242474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).