(2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine

C18H25F3N2 — CID 163696399

IUPAC(2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine
SMILESC/C(=C(\C=C/C(C)C)[C@H]1NC=CC=C1C(F)(F)F)C1CCCN1
InChIInChI=1S/C18H25F3N2/c1-12(2)8-9-14(13(3)16-7-5-10-22-16)17-15(18(19,20)21)6-4-11-23-17/h4,6,8-9,11-12,16-17,22-23H,5,7,10H2,1-3H3/b9-8-,14-13-/t16?,17-/m1/s1
InChIKeyJXINDQXQELYCGB-KJMXWNDTSA-N
MW326.41 g/mol
LogP4.24
Rot. Bonds4

About (2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine

(2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine (PubChem CID 163696399) has the molecular formula C18H25F3N2 and a molecular weight of 326.41 g/mol. Its IUPAC name is (2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine.

Molecular Properties

Compound Name(2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine
PubChem CID163696399
Molecular FormulaC18H25F3N2
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Name(2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine
SMILESC/C(=C(\C=C/C(C)C)[C@H]1NC=CC=C1C(F)(F)F)C1CCCN1
InChIInChI=1S/C18H25F3N2/c1-12(2)8-9-14(13(3)16-7-5-10-22-16)17-15(18(19,20)21)6-4-11-23-17/h4,6,8-9,11-12,16-17,22-23H,5,7,10H2,1-3H3/b9-8-,14-13-/t16?,17-/m1/s1
InChIKeyJXINDQXQELYCGB-KJMXWNDTSA-N
XLogP4.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine?
The IUPAC name of (2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine (CID 163696399) is (2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine.
What is the SMILES notation for (2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine?
The canonical SMILES for (2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine is C/C(=C(\C=C/C(C)C)[C@H]1NC=CC=C1C(F)(F)F)C1CCCN1.
What is the InChIKey of (2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine?
The InChIKey is JXINDQXQELYCGB-KJMXWNDTSA-N. The full InChI is InChI=1S/C18H25F3N2/c1-12(2)8-9-14(13(3)16-7-5-10-22-16)17-15(18(19,20)21)6-4-11-23-17/h4,6,8-9,11-12,16-17,22-23H,5,7,10H2,1-3H3/b9-8-,14-13-/t16?,17-/m1/s1.
What are the key properties of (2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine?
(2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine has a molecular weight of 326.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine is sourced from PubChem (CID 163696399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).