6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine

C23H30F3N3O — CID 131981648

IUPAC6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine
SMILESCCCC/C=C\CCOc1ccc(C2=CCN=C(C3CCCN3)N2)cc1C(F)(F)F
InChIInChI=1S/C23H30F3N3O/c1-2-3-4-5-6-7-15-30-21-11-10-17(16-18(21)23(24,25)26)19-12-14-28-22(29-19)20-9-8-13-27-20/h5-6,10-12,16,20,27H,2-4,7-9,13-15H2,1H3,(H,28,29)/b6-5-
InChIKeyGTLVXWJBVFBGRN-WAYWQWQTSA-N
MW421.51 g/mol
LogP5.32
Rot. Bonds9

About 6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine

6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine (PubChem CID 131981648) has the molecular formula C23H30F3N3O and a molecular weight of 421.51 g/mol. Its IUPAC name is 6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine
PubChem CID131981648
Molecular FormulaC23H30F3N3O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine
SMILESCCCC/C=C\CCOc1ccc(C2=CCN=C(C3CCCN3)N2)cc1C(F)(F)F
InChIInChI=1S/C23H30F3N3O/c1-2-3-4-5-6-7-15-30-21-11-10-17(16-18(21)23(24,25)26)19-12-14-28-22(29-19)20-9-8-13-27-20/h5-6,10-12,16,20,27H,2-4,7-9,13-15H2,1H3,(H,28,29)/b6-5-
InChIKeyGTLVXWJBVFBGRN-WAYWQWQTSA-N
XLogP5.32
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine?
The IUPAC name of 6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine (CID 131981648) is 6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine.
What is the SMILES notation for 6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine?
The canonical SMILES for 6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine is CCCC/C=C\CCOc1ccc(C2=CCN=C(C3CCCN3)N2)cc1C(F)(F)F.
What is the InChIKey of 6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine?
The InChIKey is GTLVXWJBVFBGRN-WAYWQWQTSA-N. The full InChI is InChI=1S/C23H30F3N3O/c1-2-3-4-5-6-7-15-30-21-11-10-17(16-18(21)23(24,25)26)19-12-14-28-22(29-19)20-9-8-13-27-20/h5-6,10-12,16,20,27H,2-4,7-9,13-15H2,1H3,(H,28,29)/b6-5-.
What are the key properties of 6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine?
6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine has a molecular weight of 421.51 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine is sourced from PubChem (CID 131981648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).