(5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine

C36H44F4N4O — CID 144916387

IUPAC(5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine
SMILESCC/C=C(/C=C(\Nc1cccc(CN)c1)C(=O)CCC)C(F)(F)F.Cc1cc(C(N)(CCC2CC2)c2cccnc2)ccc1F
InChIInChI=1S/C18H23F3N2O.C18H21FN2/c1-3-6-14(18(19,20)21)11-16(17(24)7-4-2)23-15-9-5-8-13(10-15)12-22;1-13-11-15(6-7-17(13)19)18(20,9-8-14-4-5-14)16-3-2-10-21-12-16/h5-6,8-11,23H,3-4,7,12,22H2,1-2H3;2-3,6-7,10-12,14H,4-5,8-9,20H2,1H3/b14-6-,16-11-;
InChIKeyXIBQPQSFVVWNJY-BVFPLYDLSA-N
MW624.77 g/mol
LogP8.63
Rot. Bonds13

About (5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine

(5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine (PubChem CID 144916387) has the molecular formula C36H44F4N4O and a molecular weight of 624.77 g/mol. Its IUPAC name is (5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine.

Molecular Properties

Compound Name(5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine
PubChem CID144916387
Molecular FormulaC36H44F4N4O
Molecular Weight624.77 g/mol
Exact Mass624.35
IUPAC Name(5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine
SMILESCC/C=C(/C=C(\Nc1cccc(CN)c1)C(=O)CCC)C(F)(F)F.Cc1cc(C(N)(CCC2CC2)c2cccnc2)ccc1F
InChIInChI=1S/C18H23F3N2O.C18H21FN2/c1-3-6-14(18(19,20)21)11-16(17(24)7-4-2)23-15-9-5-8-13(10-15)12-22;1-13-11-15(6-7-17(13)19)18(20,9-8-14-4-5-14)16-3-2-10-21-12-16/h5-6,8-11,23H,3-4,7,12,22H2,1-2H3;2-3,6-7,10-12,14H,4-5,8-9,20H2,1H3/b14-6-,16-11-;
InChIKeyXIBQPQSFVVWNJY-BVFPLYDLSA-N
XLogP8.63
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 58.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine with MolForge

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Related Compounds

(2Z,4Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)hepta-2,4-dienal;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-ol;prop-1-ene
CID 144916933
3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile
CID 144916453
(5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine
CID 144916323
(5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane
CID 144917149
N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681440
(2Z,4Z)-N-ethenyl-2-(3-ethylanilino)-4-(trifluoromethyl)hepta-2,4-dienamide
CID 144917146
N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681757
tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol
CID 144916607
hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate
CID 157387583
N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681738
3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline
CID 144917001
1-(3-amino-4-fluorophenyl)-3-cyclopropyl-1-pyridin-3-ylpropan-1-ol
CID 123163393

Frequently Asked Questions

What is the IUPAC name of (5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine?
The IUPAC name of (5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine (CID 144916387) is (5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine.
What is the SMILES notation for (5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine?
The canonical SMILES for (5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine is CC/C=C(/C=C(\Nc1cccc(CN)c1)C(=O)CCC)C(F)(F)F.Cc1cc(C(N)(CCC2CC2)c2cccnc2)ccc1F.
What is the InChIKey of (5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine?
The InChIKey is XIBQPQSFVVWNJY-BVFPLYDLSA-N. The full InChI is InChI=1S/C18H23F3N2O.C18H21FN2/c1-3-6-14(18(19,20)21)11-16(17(24)7-4-2)23-15-9-5-8-13(10-15)12-22;1-13-11-15(6-7-17(13)19)18(20,9-8-14-4-5-14)16-3-2-10-21-12-16/h5-6,8-11,23H,3-4,7,12,22H2,1-2H3;2-3,6-7,10-12,14H,4-5,8-9,20H2,1H3/b14-6-,16-11-;.
What are the key properties of (5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine?
(5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine has a molecular weight of 624.77 g/mol, XLogP of 8.63, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine is sourced from PubChem (CID 144916387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).