N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile

C34H37F4N3O2 — CID 144917257

IUPACN-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile
SMILESC=C(/C=C(/C=O)Nc1cccc(C#N)c1)C(F)(F)F.CC.COc1cccc(C(NCC2CC2)c2ccc(F)c(C)c2)c1
InChIInChI=1S/C19H22FNO.C13H9F3N2O.C2H6/c1-13-10-16(8-9-18(13)20)19(21-12-14-6-7-14)15-4-3-5-17(11-15)22-2;1-9(13(14,15)16)5-12(8-19)18-11-4-2-3-10(6-11)7-17;1-2/h3-5,8-11,14,19,21H,6-7,12H2,1-2H3;2-6,8,18H,1H2;1-2H3/b;12-5-;
InChIKeySYOOQDWTXKDILP-XWILHGFGSA-N
MW595.68 g/mol
LogP8.43
Rot. Bonds10

About N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile

N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile (PubChem CID 144917257) has the molecular formula C34H37F4N3O2 and a molecular weight of 595.68 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile
PubChem CID144917257
Molecular FormulaC34H37F4N3O2
Molecular Weight595.68 g/mol
Exact Mass595.28
IUPAC NameN-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile
SMILESC=C(/C=C(/C=O)Nc1cccc(C#N)c1)C(F)(F)F.CC.COc1cccc(C(NCC2CC2)c2ccc(F)c(C)c2)c1
InChIInChI=1S/C19H22FNO.C13H9F3N2O.C2H6/c1-13-10-16(8-9-18(13)20)19(21-12-14-6-7-14)15-4-3-5-17(11-15)22-2;1-9(13(14,15)16)5-12(8-19)18-11-4-2-3-10(6-11)7-17;1-2/h3-5,8-11,14,19,21H,6-7,12H2,1-2H3;2-6,8,18H,1H2;1-2H3/b;12-5-;
InChIKeySYOOQDWTXKDILP-XWILHGFGSA-N
XLogP8.43
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane
CID 144916689
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile
CID 144916690
N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine
CID 145286606
(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916638
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
N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 175579698
2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile
CID 60997226
(2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol
CID 144917047
4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide
CID 174092908
(Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide
CID 176872913
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665771
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 137355386

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile?
The IUPAC name of N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile (CID 144917257) is N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile.
What is the SMILES notation for N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile?
The canonical SMILES for N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile is C=C(/C=C(/C=O)Nc1cccc(C#N)c1)C(F)(F)F.CC.COc1cccc(C(NCC2CC2)c2ccc(F)c(C)c2)c1.
What is the InChIKey of N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile?
The InChIKey is SYOOQDWTXKDILP-XWILHGFGSA-N. The full InChI is InChI=1S/C19H22FNO.C13H9F3N2O.C2H6/c1-13-10-16(8-9-18(13)20)19(21-12-14-6-7-14)15-4-3-5-17(11-15)22-2;1-9(13(14,15)16)5-12(8-19)18-11-4-2-3-10(6-11)7-17;1-2/h3-5,8-11,14,19,21H,6-7,12H2,1-2H3;2-6,8,18H,1H2;1-2H3/b;12-5-;.
What are the key properties of N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile?
N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile has a molecular weight of 595.68 g/mol, XLogP of 8.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile is sourced from PubChem (CID 144917257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).