(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

C36H43F4N3O2 — CID 144916933

IUPAC(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
SMILESC=CC.CC/C=C(/C=C(/C=O)Nc1cccc(CN)c1)C(F)(F)F.Cc1cc(C(O)(CCC2CC2)c2cccnc2)ccc1F
InChIInChI=1S/C18H20FNO.C15H17F3N2O.C3H6/c1-13-11-15(6-7-17(13)19)18(21,9-8-14-4-5-14)16-3-2-10-20-12-16;1-2-4-12(15(16,17)18)8-14(10-21)20-13-6-3-5-11(7-13)9-19;1-3-2/h2-3,6-7,10-12,14,21H,4-5,8-9H2,1H3;3-8,10,20H,2,9,19H2,1H3;3H,1H2,2H3/b;12-4-,14-8-;
InChIKeyMDWUJHWLMAFPEB-SHFKAGGASA-N
MW625.75 g/mol
LogP8.69
Rot. Bonds11

About (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

(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 (PubChem CID 144916933) has the molecular formula C36H43F4N3O2 and a molecular weight of 625.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144916933
Molecular FormulaC36H43F4N3O2
Molecular Weight625.75 g/mol
Exact Mass625.33
IUPAC Name(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
SMILESC=CC.CC/C=C(/C=C(/C=O)Nc1cccc(CN)c1)C(F)(F)F.Cc1cc(C(O)(CCC2CC2)c2cccnc2)ccc1F
InChIInChI=1S/C18H20FNO.C15H17F3N2O.C3H6/c1-13-11-15(6-7-17(13)19)18(21,9-8-14-4-5-14)16-3-2-10-20-12-16;1-2-4-12(15(16,17)18)8-14(10-21)20-13-6-3-5-11(7-13)9-19;1-3-2/h2-3,6-7,10-12,14,21H,4-5,8-9H2,1H3;3-8,10,20H,2,9,19H2,1H3;3H,1H2,2H3/b;12-4-,14-8-;
InChIKeyMDWUJHWLMAFPEB-SHFKAGGASA-N
XLogP8.69
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
1-(3-amino-4-fluorophenyl)-3-cyclopropyl-1-pyridin-3-ylpropan-1-ol
CID 123163393
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
(1R)-1-(3-aminophenyl)-3-cyclopropyl-1-pyridin-3-ylpropan-1-ol
CID 163758169
(2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane
CID 144916735
3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline
CID 144917001
(2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal
CID 144916220
(2Z,4Z)-N-ethenyl-2-(3-ethylanilino)-4-(trifluoromethyl)hepta-2,4-dienamide
CID 144917146
1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355707
2-[3-(aminomethyl)phenyl]-N-[5-[[3-(aminomethyl)phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-(4-cyclopropyl-1-hydroxy-2-pyridin-3-ylbutan-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
CID 159347856
N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681757

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC.CC/C=C(/C=C(/C=O)Nc1cccc(CN)c1)C(F)(F)F.Cc1cc(C(O)(CCC2CC2)c2cccnc2)ccc1F.
What is the InChIKey of (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?
The InChIKey is MDWUJHWLMAFPEB-SHFKAGGASA-N. The full InChI is InChI=1S/C18H20FNO.C15H17F3N2O.C3H6/c1-13-11-15(6-7-17(13)19)18(21,9-8-14-4-5-14)16-3-2-10-20-12-16;1-2-4-12(15(16,17)18)8-14(10-21)20-13-6-3-5-11(7-13)9-19;1-3-2/h2-3,6-7,10-12,14,21H,4-5,8-9H2,1H3;3-8,10,20H,2,9,19H2,1H3;3H,1H2,2H3/b;12-4-,14-8-;.
What are the key properties of (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?
(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 has a molecular weight of 625.75 g/mol, XLogP of 8.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144916933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).