(1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine

C18H18F9N3 — CID 138626041

IUPAC(1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine
SMILESC/C=C(\C=C(/N)C1C=C(C(F)(F)F)C=C(C2CC(C(F)(F)F)=CCN2)N1)C(F)(F)F
InChIInChI=1S/C18H18F9N3/c1-2-9(16(19,20)21)5-12(28)13-7-11(18(25,26)27)8-15(30-13)14-6-10(3-4-29-14)17(22,23)24/h2-3,5,7-8,13-14,29-30H,4,6,28H2,1H3/b9-2+,12-5-
InChIKeyXQCXIEOWKGACEP-UOLIJDLOSA-N
MW447.35 g/mol
LogP4.53
Rot. Bonds3

About (1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine

(1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine (PubChem CID 138626041) has the molecular formula C18H18F9N3 and a molecular weight of 447.35 g/mol. Its IUPAC name is (1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine
PubChem CID138626041
Molecular FormulaC18H18F9N3
Molecular Weight447.35 g/mol
Exact Mass447.14
IUPAC Name(1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine
SMILESC/C=C(\C=C(/N)C1C=C(C(F)(F)F)C=C(C2CC(C(F)(F)F)=CCN2)N1)C(F)(F)F
InChIInChI=1S/C18H18F9N3/c1-2-9(16(19,20)21)5-12(28)13-7-11(18(25,26)27)8-15(30-13)14-6-10(3-4-29-14)17(22,23)24/h2-3,5,7-8,13-14,29-30H,4,6,28H2,1H3/b9-2+,12-5-
InChIKeyXQCXIEOWKGACEP-UOLIJDLOSA-N
XLogP4.53
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine (CID 138626041) is (1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine is C/C=C(\C=C(/N)C1C=C(C(F)(F)F)C=C(C2CC(C(F)(F)F)=CCN2)N1)C(F)(F)F.
What is the InChIKey of (1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine?
The InChIKey is XQCXIEOWKGACEP-UOLIJDLOSA-N. The full InChI is InChI=1S/C18H18F9N3/c1-2-9(16(19,20)21)5-12(28)13-7-11(18(25,26)27)8-15(30-13)14-6-10(3-4-29-14)17(22,23)24/h2-3,5,7-8,13-14,29-30H,4,6,28H2,1H3/b9-2+,12-5-.
What are the key properties of (1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine?
(1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine has a molecular weight of 447.35 g/mol, XLogP of 4.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine is sourced from PubChem (CID 138626041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).