(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide

C31H33F3N4O2 — CID 144916638

IUPAC(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
SMILESC=C(/C=C(\Nc1cccc(CN)c1)C(=O)Nc1cccc(C(NCC2CC2)c2ccc(OC)cc2)c1)C(F)(F)F
InChIInChI=1S/C31H33F3N4O2/c1-20(31(32,33)34)15-28(37-25-7-3-5-22(16-25)18-35)30(39)38-26-8-4-6-24(17-26)29(36-19-21-9-10-21)23-11-13-27(40-2)14-12-23/h3-8,11-17,21,29,36-37H,1,9-10,18-19,35H2,2H3,(H,38,39)/b28-15-
InChIKeyUCWZOUXYZJKBMN-MBTHVWNTSA-N
MW550.63 g/mol
LogP6.30
Rot. Bonds12

About (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide

(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide (PubChem CID 144916638) has the molecular formula C31H33F3N4O2 and a molecular weight of 550.63 g/mol. Its IUPAC name is (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
PubChem CID144916638
Molecular FormulaC31H33F3N4O2
Molecular Weight550.63 g/mol
Exact Mass550.26
IUPAC Name(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
SMILESC=C(/C=C(\Nc1cccc(CN)c1)C(=O)Nc1cccc(C(NCC2CC2)c2ccc(OC)cc2)c1)C(F)(F)F
InChIInChI=1S/C31H33F3N4O2/c1-20(31(32,33)34)15-28(37-25-7-3-5-22(16-25)18-35)30(39)38-26-8-4-6-24(17-26)29(36-19-21-9-10-21)23-11-13-27(40-2)14-12-23/h3-8,11-17,21,29,36-37H,1,9-10,18-19,35H2,2H3,(H,38,39)/b28-15-
InChIKeyUCWZOUXYZJKBMN-MBTHVWNTSA-N
XLogP6.30
TPSA88.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916347
(2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916206
(3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene
CID 144916195
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
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile
CID 144916690
(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane
CID 144916655
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane
CID 144916689
(2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane
CID 144916735
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355747
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681418
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride
CID 126665613
N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 161159116

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide?
The IUPAC name of (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide (CID 144916638) is (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide.
What is the SMILES notation for (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide?
The canonical SMILES for (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide is C=C(/C=C(\Nc1cccc(CN)c1)C(=O)Nc1cccc(C(NCC2CC2)c2ccc(OC)cc2)c1)C(F)(F)F.
What is the InChIKey of (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide?
The InChIKey is UCWZOUXYZJKBMN-MBTHVWNTSA-N. The full InChI is InChI=1S/C31H33F3N4O2/c1-20(31(32,33)34)15-28(37-25-7-3-5-22(16-25)18-35)30(39)38-26-8-4-6-24(17-26)29(36-19-21-9-10-21)23-11-13-27(40-2)14-12-23/h3-8,11-17,21,29,36-37H,1,9-10,18-19,35H2,2H3,(H,38,39)/b28-15-.
What are the key properties of (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide?
(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide has a molecular weight of 550.63 g/mol, XLogP of 6.30, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide is sourced from PubChem (CID 144916638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).