(3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol

C36H53F3N2O — CID 142021118

IUPAC(3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol
SMILESCCC/C=C/O.CN1CCC(CCC(F)(F)c2ccc(F)cc2)CC1.c1ccc([C@@H]2CCN(CCC3CCC3)C2)cc1
InChIInChI=1S/C16H23N.C15H20F3N.C5H10O/c1-2-7-15(8-3-1)16-10-12-17(13-16)11-9-14-5-4-6-14;1-19-10-7-12(8-11-19)6-9-15(17,18)13-2-4-14(16)5-3-13;1-2-3-4-5-6/h1-3,7-8,14,16H,4-6,9-13H2;2-5,12H,6-11H2,1H3;4-6H,2-3H2,1H3/b;;5-4+/t16-;;/m1../s1
InChIKeyRBXOEWPEGWJUGQ-RZOOSRMXSA-N
MW586.83 g/mol
LogP9.56
Rot. Bonds10

About (3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol

(3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol (PubChem CID 142021118) has the molecular formula C36H53F3N2O and a molecular weight of 586.83 g/mol. Its IUPAC name is (3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol.

Molecular Properties

Compound Name(3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol
PubChem CID142021118
Molecular FormulaC36H53F3N2O
Molecular Weight586.83 g/mol
Exact Mass586.41
IUPAC Name(3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol
SMILESCCC/C=C/O.CN1CCC(CCC(F)(F)c2ccc(F)cc2)CC1.c1ccc([C@@H]2CCN(CCC3CCC3)C2)cc1
InChIInChI=1S/C16H23N.C15H20F3N.C5H10O/c1-2-7-15(8-3-1)16-10-12-17(13-16)11-9-14-5-4-6-14;1-19-10-7-12(8-11-19)6-9-15(17,18)13-2-4-14(16)5-3-13;1-2-3-4-5-6/h1-3,7-8,14,16H,4-6,9-13H2;2-5,12H,6-11H2,1H3;4-6H,2-3H2,1H3/b;;5-4+/t16-;;/m1../s1
InChIKeyRBXOEWPEGWJUGQ-RZOOSRMXSA-N
XLogP9.56
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.83
LogP ≤ 59.56
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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Related Compounds

3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine
CID 142021125
benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate
CID 70109930
3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid
CID 21180598
4-phenyl-1-(2-piperidin-4-ylethyl)piperidine
CID 68767972
(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 10076141
1-[(4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 60603464
3-phenyl-1-propylpiperidine
CID 12937946
1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 512895
2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 142021348
2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine
CID 142021161
1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine
CID 3053803
N-methyl-2-[2-(3-phenylpyrrolidin-1-yl)ethyl]cyclopentan-1-amine
CID 79565241

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol?
The IUPAC name of (3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol (CID 142021118) is (3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol.
What is the SMILES notation for (3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol?
The canonical SMILES for (3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol is CCC/C=C/O.CN1CCC(CCC(F)(F)c2ccc(F)cc2)CC1.c1ccc([C@@H]2CCN(CCC3CCC3)C2)cc1.
What is the InChIKey of (3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol?
The InChIKey is RBXOEWPEGWJUGQ-RZOOSRMXSA-N. The full InChI is InChI=1S/C16H23N.C15H20F3N.C5H10O/c1-2-7-15(8-3-1)16-10-12-17(13-16)11-9-14-5-4-6-14;1-19-10-7-12(8-11-19)6-9-15(17,18)13-2-4-14(16)5-3-13;1-2-3-4-5-6/h1-3,7-8,14,16H,4-6,9-13H2;2-5,12H,6-11H2,1H3;4-6H,2-3H2,1H3/b;;5-4+/t16-;;/m1../s1.
What are the key properties of (3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol?
(3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol has a molecular weight of 586.83 g/mol, XLogP of 9.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-cyclobutylethyl)-3-phenylpyrrolidine;4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-methylpiperidine;(E)-pent-1-en-1-ol is sourced from PubChem (CID 142021118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).