3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide

C34H37F4N5O — CID 144917019

IUPAC3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide
SMILESC=C(N)c1cc(N/C(C)=C\C(=C)C(F)(F)F)ccc1/C=C\C.O=CNc1cc(C(NCC2CC2)c2ccncc2)ccc1F
InChIInChI=1S/C17H19F3N2.C17H18FN3O/c1-5-6-14-7-8-15(10-16(14)13(4)21)22-12(3)9-11(2)17(18,19)20;18-15-4-3-14(9-16(15)21-11-22)17(20-10-12-1-2-12)13-5-7-19-8-6-13/h5-10,22H,2,4,21H2,1,3H3;3-9,11-12,17,20H,1-2,10H2,(H,21,22)/b6-5-,12-9-;
InChIKeyZXBICHFMWUKOMX-CZHHEYIKSA-N
MW607.70 g/mol
LogP7.96
Rot. Bonds12

About 3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide

3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide (PubChem CID 144917019) has the molecular formula C34H37F4N5O and a molecular weight of 607.70 g/mol. Its IUPAC name is 3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide.

Molecular Properties

Compound Name3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide
PubChem CID144917019
Molecular FormulaC34H37F4N5O
Molecular Weight607.70 g/mol
Exact Mass607.29
IUPAC Name3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide
SMILESC=C(N)c1cc(N/C(C)=C\C(=C)C(F)(F)F)ccc1/C=C\C.O=CNc1cc(C(NCC2CC2)c2ccncc2)ccc1F
InChIInChI=1S/C17H19F3N2.C17H18FN3O/c1-5-6-14-7-8-15(10-16(14)13(4)21)22-12(3)9-11(2)17(18,19)20;18-15-4-3-14(9-16(15)21-11-22)17(20-10-12-1-2-12)13-5-7-19-8-6-13/h5-10,22H,2,4,21H2,1,3H3;3-9,11-12,17,20H,1-2,10H2,(H,21,22)/b6-5-,12-9-;
InChIKeyZXBICHFMWUKOMX-CZHHEYIKSA-N
XLogP7.96
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(4-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide
CID 144916408
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
N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine
CID 145286606
1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665857
N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 175579698
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile
CID 144916690
5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluoroaniline
CID 118355580
1-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665806
N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]formamide
CID 145286722
methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate
CID 54894261
2-fluoro-N-methyl-5-[methylamino(pyridin-4-yl)methyl]aniline
CID 144916428
2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
CID 157436344

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide?
The IUPAC name of 3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide (CID 144917019) is 3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide.
What is the SMILES notation for 3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide?
The canonical SMILES for 3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide is C=C(N)c1cc(N/C(C)=C\C(=C)C(F)(F)F)ccc1/C=C\C.O=CNc1cc(C(NCC2CC2)c2ccncc2)ccc1F.
What is the InChIKey of 3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide?
The InChIKey is ZXBICHFMWUKOMX-CZHHEYIKSA-N. The full InChI is InChI=1S/C17H19F3N2.C17H18FN3O/c1-5-6-14-7-8-15(10-16(14)13(4)21)22-12(3)9-11(2)17(18,19)20;18-15-4-3-14(9-16(15)21-11-22)17(20-10-12-1-2-12)13-5-7-19-8-6-13/h5-10,22H,2,4,21H2,1,3H3;3-9,11-12,17,20H,1-2,10H2,(H,21,22)/b6-5-,12-9-;.
What are the key properties of 3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide?
3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide has a molecular weight of 607.70 g/mol, XLogP of 7.96, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethenyl)-4-[(Z)-prop-1-enyl]-N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]aniline;N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]formamide is sourced from PubChem (CID 144917019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).