[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride

C18H26ClFN2O — CID 171712163

IUPAC[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
SMILESCc1ccc(CC2CCN(C(=O)C3CCNCC3)C2)cc1F.Cl
InChIInChI=1S/C18H25FN2O.ClH/c1-13-2-3-14(11-17(13)19)10-15-6-9-21(12-15)18(22)16-4-7-20-8-5-16;/h2-3,11,15-16,20H,4-10,12H2,1H3;1H
InChIKeyGJDSVNVFZOXSSA-UHFFFAOYSA-N
MW340.87 g/mol
LogP2.95
Rot. Bonds3

About [3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride

[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride (PubChem CID 171712163) has the molecular formula C18H26ClFN2O and a molecular weight of 340.87 g/mol. Its IUPAC name is [3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
PubChem CID171712163
Molecular FormulaC18H26ClFN2O
Molecular Weight340.87 g/mol
Exact Mass340.17
IUPAC Name[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
SMILESCc1ccc(CC2CCN(C(=O)C3CCNCC3)C2)cc1F.Cl
InChIInChI=1S/C18H25FN2O.ClH/c1-13-2-3-14(11-17(13)19)10-15-6-9-21(12-15)18(22)16-4-7-20-8-5-16;/h2-3,11,15-16,20H,4-10,12H2,1H3;1H
InChIKeyGJDSVNVFZOXSSA-UHFFFAOYSA-N
XLogP2.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.87
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 171325983
(2,6-dimethyl-4-pyridinyl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166623325
(2,6-dimethoxyphenyl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166618521
(1-ethylpyrazol-3-yl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166619910
(2-ethylpyrazol-3-yl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166616429
[3-(dimethylamino)phenyl]-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166619219
1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 166624366
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119275901
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 129394437
[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 166618895
trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 166239722
(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166620694

Frequently Asked Questions

What is the IUPAC name of [3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride?
The IUPAC name of [3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride (CID 171712163) is [3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride?
The canonical SMILES for [3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride is Cc1ccc(CC2CCN(C(=O)C3CCNCC3)C2)cc1F.Cl.
What is the InChIKey of [3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride?
The InChIKey is GJDSVNVFZOXSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O.ClH/c1-13-2-3-14(11-17(13)19)10-15-6-9-21(12-15)18(22)16-4-7-20-8-5-16;/h2-3,11,15-16,20H,4-10,12H2,1H3;1H.
What are the key properties of [3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride?
[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride has a molecular weight of 340.87 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 171712163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).