(1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine

C24H26ClF5N2 — CID 143474323

IUPAC(1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine
SMILESCC/C(C)=C\C=C(/C)C[C@](N)(c1cc(F)cc(CC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C24H26ClF5N2/c1-4-15(2)5-6-16(3)12-23(31,21-8-7-19(25)14-32-21)18-9-17(10-20(26)11-18)13-24(29,30)22(27)28/h5-11,14,22H,4,12-13,31H2,1-3H3/b15-5-,16-6+/t23-/m0/s1
InChIKeyKBQKUYQZRCCSCY-UXHWFNLBSA-N
MW472.93 g/mol
LogP7.21
Rot. Bonds9

About (1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine

(1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine (PubChem CID 143474323) has the molecular formula C24H26ClF5N2 and a molecular weight of 472.93 g/mol. Its IUPAC name is (1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine.

Molecular Properties

Compound Name(1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine
PubChem CID143474323
Molecular FormulaC24H26ClF5N2
Molecular Weight472.93 g/mol
Exact Mass472.17
IUPAC Name(1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine
SMILESCC/C(C)=C\C=C(/C)C[C@](N)(c1cc(F)cc(CC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C24H26ClF5N2/c1-4-15(2)5-6-16(3)12-23(31,21-8-7-19(25)14-32-21)18-9-17(10-20(26)11-18)13-24(29,30)22(27)28/h5-11,14,22H,4,12-13,31H2,1-3H3/b15-5-,16-6+/t23-/m0/s1
InChIKeyKBQKUYQZRCCSCY-UXHWFNLBSA-N
XLogP7.21
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine?
The IUPAC name of (1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine (CID 143474323) is (1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine.
What is the SMILES notation for (1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine?
The canonical SMILES for (1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine is CC/C(C)=C\C=C(/C)C[C@](N)(c1cc(F)cc(CC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of (1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine?
The InChIKey is KBQKUYQZRCCSCY-UXHWFNLBSA-N. The full InChI is InChI=1S/C24H26ClF5N2/c1-4-15(2)5-6-16(3)12-23(31,21-8-7-19(25)14-32-21)18-9-17(10-20(26)11-18)13-24(29,30)22(27)28/h5-11,14,22H,4,12-13,31H2,1-3H3/b15-5-,16-6+/t23-/m0/s1.
What are the key properties of (1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine?
(1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine has a molecular weight of 472.93 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine is sourced from PubChem (CID 143474323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).