2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine

C28H29F4N3O2 — CID 170612100

IUPAC2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine
SMILESC=CCCc1cc(F)ccc1Nc1ccc(C(F)(F)F)cc1C=O.C=CCc1nc(OC)ccc1NC
InChIInChI=1S/C18H15F4NO.C10H14N2O/c1-2-3-4-12-10-15(19)6-8-16(12)23-17-7-5-14(18(20,21)22)9-13(17)11-24;1-4-5-9-8(11-2)6-7-10(12-9)13-3/h2,5-11,23H,1,3-4H2;4,6-7,11H,1,5H2,2-3H3
InChIKeyCZEUYBVQGQUTBF-UHFFFAOYSA-N
MW515.55 g/mol
LogP7.38
Rot. Bonds10

About 2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine

2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine (PubChem CID 170612100) has the molecular formula C28H29F4N3O2 and a molecular weight of 515.55 g/mol. Its IUPAC name is 2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine.

Molecular Properties

Compound Name2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine
PubChem CID170612100
Molecular FormulaC28H29F4N3O2
Molecular Weight515.55 g/mol
Exact Mass515.22
IUPAC Name2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine
SMILESC=CCCc1cc(F)ccc1Nc1ccc(C(F)(F)F)cc1C=O.C=CCc1nc(OC)ccc1NC
InChIInChI=1S/C18H15F4NO.C10H14N2O/c1-2-3-4-12-10-15(19)6-8-16(12)23-17-7-5-14(18(20,21)22)9-13(17)11-24;1-4-5-9-8(11-2)6-7-10(12-9)13-3/h2,5-11,23H,1,3-4H2;4,6-7,11H,1,5H2,2-3H3
InChIKeyCZEUYBVQGQUTBF-UHFFFAOYSA-N
XLogP7.38
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(3-Methoxyphenyl)-5-methylpyridin-3-yl]amino]-5-(trifluoromethyl)benzoic acid
CID 25187569
2-[[6-(2-Fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25187850
2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847896
3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-6-(trifluoromethyl)-1H-quinolin-4-one
CID 70687936
7-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one
CID 127038422
3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one
CID 127038720
4-[(6-ethoxy-2-pyridinyl)methylamino]-N,3-dimethylbenzamide
CID 75484554
Ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate
CID 25187851
6-methoxy-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-8-yl]pyridine-2-carboxamide
CID 45254552
Ethyl 2-(6-(2-fluoro-5-methoxyphenyl)-5-methylpyridin-3-ylamino)-5-methylbenzoate
CID 46847606
Ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl]amino]benzoate
CID 46847701
Ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)pyridin-3-yl]amino]-5-methylbenzoate
CID 46847897

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine?
The IUPAC name of 2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine (CID 170612100) is 2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine.
What is the SMILES notation for 2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine?
The canonical SMILES for 2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine is C=CCCc1cc(F)ccc1Nc1ccc(C(F)(F)F)cc1C=O.C=CCc1nc(OC)ccc1NC.
What is the InChIKey of 2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine?
The InChIKey is CZEUYBVQGQUTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO.C10H14N2O/c1-2-3-4-12-10-15(19)6-8-16(12)23-17-7-5-14(18(20,21)22)9-13(17)11-24;1-4-5-9-8(11-2)6-7-10(12-9)13-3/h2,5-11,23H,1,3-4H2;4,6-7,11H,1,5H2,2-3H3.
What are the key properties of 2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine?
2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine has a molecular weight of 515.55 g/mol, XLogP of 7.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-enyl-4-fluoroanilino)-5-(trifluoromethyl)benzaldehyde;6-methoxy-N-methyl-2-prop-2-enylpyridin-3-amine is sourced from PubChem (CID 170612100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).