(E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine

C35H49F3N2O — CID 142021072

IUPAC(E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine
SMILESCC/C=C(/O)C(CC1CCC1)N1CCC(c2ccccc2)C1.CN1CCC(CCC(F)(F)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H29NO.C15H20F3N/c1-2-7-20(22)19(14-16-8-6-9-16)21-13-12-18(15-21)17-10-4-3-5-11-17;1-19-10-7-12(8-11-19)6-9-15(17,18)13-2-4-14(16)5-3-13/h3-5,7,10-11,16,18-19,22H,2,6,8-9,12-15H2,1H3;2-5,12H,6-11H2,1H3/b20-7+;
InChIKeyBHEQHQQGSUONFI-YYJLQXKGSA-N
MW570.78 g/mol
LogP8.93
Rot. Bonds10

About (E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine

(E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine (PubChem CID 142021072) has the molecular formula C35H49F3N2O and a molecular weight of 570.78 g/mol. Its IUPAC name is (E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine.

Molecular Properties

Compound Name(E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine
PubChem CID142021072
Molecular FormulaC35H49F3N2O
Molecular Weight570.78 g/mol
Exact Mass570.38
IUPAC Name(E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine
SMILESCC/C=C(/O)C(CC1CCC1)N1CCC(c2ccccc2)C1.CN1CCC(CCC(F)(F)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H29NO.C15H20F3N/c1-2-7-20(22)19(14-16-8-6-9-16)21-13-12-18(15-21)17-10-4-3-5-11-17;1-19-10-7-12(8-11-19)6-9-15(17,18)13-2-4-14(16)5-3-13/h3-5,7,10-11,16,18-19,22H,2,6,8-9,12-15H2,1H3;2-5,12H,6-11H2,1H3/b20-7+;
InChIKeyBHEQHQQGSUONFI-YYJLQXKGSA-N
XLogP8.93
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine?
The IUPAC name of (E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine (CID 142021072) is (E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine.
What is the SMILES notation for (E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine?
The canonical SMILES for (E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine is CC/C=C(/O)C(CC1CCC1)N1CCC(c2ccccc2)C1.CN1CCC(CCC(F)(F)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine?
The InChIKey is BHEQHQQGSUONFI-YYJLQXKGSA-N. The full InChI is InChI=1S/C20H29NO.C15H20F3N/c1-2-7-20(22)19(14-16-8-6-9-16)21-13-12-18(15-21)17-10-4-3-5-11-17;1-19-10-7-12(8-11-19)6-9-15(17,18)13-2-4-14(16)5-3-13/h3-5,7,10-11,16,18-19,22H,2,6,8-9,12-15H2,1H3;2-5,12H,6-11H2,1H3/b20-7+;.
What are the key properties of (E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine?
(E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine has a molecular weight of 570.78 g/mol, XLogP of 8.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)hex-3-en-3-ol;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine is sourced from PubChem (CID 142021072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).