(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane

About (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane

(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane (PubChem CID 144916840) has the molecular formula C38H41F4N3O2 and a molecular weight of 647.76 g/mol. Its IUPAC name is (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane.

Molecular Properties

Compound Name	(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane
PubChem CID	144916840
Molecular Formula	C38H41F4N3O2
Molecular Weight	647.76 g/mol
Exact Mass	647.31
IUPAC Name	(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane
SMILES	C=C(/C=C(/C(=O)Nc1cc(C(C)c2c(OC)ccc3ccccc23)ccc1F)N(C)c1cccc(CN)c1)C(F)(F)F.CCC1CC1
InChI	InChI=1S/C33H31F4N3O2.C5H10/c1-20(33(35,36)37)16-29(40(3)25-10-7-8-22(17-25)19-38)32(41)39-28-18-24(12-14-27(28)34)21(2)31-26-11-6-5-9-23(26)13-15-30(31)42-4;1-2-5-3-4-5/h5-18,21H,1,19,38H2,2-4H3,(H,39,41);5H,2-4H2,1H3/b29-16-;
InChIKey	VCHWQRWGMAPGLY-SCGNZWHMSA-N
XLogP	9.48
TPSA	67.59 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane?

The IUPAC name of (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane (CID 144916840) is (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane.

What is the SMILES notation for (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane?

The canonical SMILES for (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane is C=C(/C=C(/C(=O)Nc1cc(C(C)c2c(OC)ccc3ccccc23)ccc1F)N(C)c1cccc(CN)c1)C(F)(F)F.CCC1CC1.

What is the InChIKey of (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane?

The InChIKey is VCHWQRWGMAPGLY-SCGNZWHMSA-N. The full InChI is InChI=1S/C33H31F4N3O2.C5H10/c1-20(33(35,36)37)16-29(40(3)25-10-7-8-22(17-25)19-38)32(41)39-28-18-24(12-14-27(28)34)21(2)31-26-11-6-5-9-23(26)13-15-30(31)42-4;1-2-5-3-4-5/h5-18,21H,1,19,38H2,2-4H3,(H,39,41);5H,2-4H2,1H3/b29-16-;.

What are the key properties of (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane?

(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane has a molecular weight of 647.76 g/mol, XLogP of 9.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane is sourced from PubChem (CID 144916840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).