1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one

C20H29FN2O — CID 119808014

IUPAC1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCC(C)C1c1cccc(F)c1)C1CCNCC1
InChIInChI=1S/C20H29FN2O/c1-14-8-11-23(20(14)17-4-3-5-18(21)13-17)19(24)12-15(2)16-6-9-22-10-7-16/h3-5,13-16,20,22H,6-12H2,1-2H3
InChIKeyVGCBHVRNLAFCNR-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.76
Rot. Bonds4

About 1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one

1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one (PubChem CID 119808014) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one
PubChem CID119808014
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC Name1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCC(C)C1c1cccc(F)c1)C1CCNCC1
InChIInChI=1S/C20H29FN2O/c1-14-8-11-23(20(14)17-4-3-5-18(21)13-17)19(24)12-15(2)16-6-9-22-10-7-16/h3-5,13-16,20,22H,6-12H2,1-2H3
InChIKeyVGCBHVRNLAFCNR-UHFFFAOYSA-N
XLogP3.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119808004
3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 124740019
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119710258
2-(cyclopropylmethylamino)-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]ethanone;hydrochloride
CID 119808005
7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119807985
1-(2-methyl-4-phenylpyrrolidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119790946
1-[2-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 97023664
1-[2-(3-methylphenyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119721910
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 124886786
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119756701
1-(3-phenylthiomorpholin-4-yl)-3-piperidin-4-ylbutan-1-one
CID 119708943

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one?
The IUPAC name of 1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one (CID 119808014) is 1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one?
The canonical SMILES for 1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one is CC(CC(=O)N1CCC(C)C1c1cccc(F)c1)C1CCNCC1.
What is the InChIKey of 1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one?
The InChIKey is VGCBHVRNLAFCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O/c1-14-8-11-23(20(14)17-4-3-5-18(21)13-17)19(24)12-15(2)16-6-9-22-10-7-16/h3-5,13-16,20,22H,6-12H2,1-2H3.
What are the key properties of 1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one?
1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one has a molecular weight of 332.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one is sourced from PubChem (CID 119808014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).