(1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine

C28H33F3N4 — CID 174271438

IUPAC(1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine
SMILESC=C1C(C)=C(/C=C(\C)c2cnn(C(F)(F)F)c2)C(C(=C/C)/C(=C\NCC)C2=CCCC=C2)=CN1C
InChIInChI=1S/C28H33F3N4/c1-7-24(26(16-32-8-2)22-12-10-9-11-13-22)27-18-34(6)21(5)20(4)25(27)14-19(3)23-15-33-35(17-23)28(29,30)31/h7,10,12-18,32H,5,8-9,11H2,1-4,6H3/b19-14+,24-7+,26-16-
InChIKeyXSTCFSJZXIMRSP-JNMKXCNJSA-N
MW482.59 g/mol
LogP7.14
Rot. Bonds7

About (1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine

(1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine (PubChem CID 174271438) has the molecular formula C28H33F3N4 and a molecular weight of 482.59 g/mol. Its IUPAC name is (1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine
PubChem CID174271438
Molecular FormulaC28H33F3N4
Molecular Weight482.59 g/mol
Exact Mass482.27
IUPAC Name(1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine
SMILESC=C1C(C)=C(/C=C(\C)c2cnn(C(F)(F)F)c2)C(C(=C/C)/C(=C\NCC)C2=CCCC=C2)=CN1C
InChIInChI=1S/C28H33F3N4/c1-7-24(26(16-32-8-2)22-12-10-9-11-13-22)27-18-34(6)21(5)20(4)25(27)14-19(3)23-15-33-35(17-23)28(29,30)31/h7,10,12-18,32H,5,8-9,11H2,1-4,6H3/b19-14+,24-7+,26-16-
InChIKeyXSTCFSJZXIMRSP-JNMKXCNJSA-N
XLogP7.14
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine (CID 174271438) is (1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine is C=C1C(C)=C(/C=C(\C)c2cnn(C(F)(F)F)c2)C(C(=C/C)/C(=C\NCC)C2=CCCC=C2)=CN1C.
What is the InChIKey of (1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine?
The InChIKey is XSTCFSJZXIMRSP-JNMKXCNJSA-N. The full InChI is InChI=1S/C28H33F3N4/c1-7-24(26(16-32-8-2)22-12-10-9-11-13-22)27-18-34(6)21(5)20(4)25(27)14-19(3)23-15-33-35(17-23)28(29,30)31/h7,10,12-18,32H,5,8-9,11H2,1-4,6H3/b19-14+,24-7+,26-16-.
What are the key properties of (1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine?
(1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine has a molecular weight of 482.59 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine is sourced from PubChem (CID 174271438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).