[(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone

C22H25FN2O — CID 98640972

IUPAC[(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1CCCN([C@H]2CCN(c3ccc(F)cc3)C2)C1
InChIInChI=1S/C22H25FN2O/c23-19-8-10-20(11-9-19)25-14-12-21(16-25)24-13-4-7-18(15-24)22(26)17-5-2-1-3-6-17/h1-3,5-6,8-11,18,21H,4,7,12-16H2/t18-,21-/m0/s1
InChIKeyKNMIBDHVTIJEQG-RXVVDRJESA-N
MW352.45 g/mol
LogP4.00
Rot. Bonds4

About [(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone

[(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone (PubChem CID 98640972) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is [(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone
PubChem CID98640972
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name[(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1CCCN([C@H]2CCN(c3ccc(F)cc3)C2)C1
InChIInChI=1S/C22H25FN2O/c23-19-8-10-20(11-9-19)25-14-12-21(16-25)24-13-4-7-18(15-24)22(26)17-5-2-1-3-6-17/h1-3,5-6,8-11,18,21H,4,7,12-16H2/t18-,21-/m0/s1
InChIKeyKNMIBDHVTIJEQG-RXVVDRJESA-N
XLogP4.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane
CID 125041821
1-[4-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 42347424
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
1-benzoyl-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylpiperidine-3-carboxamide
CID 86901383
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 29185356
[1-(oxan-4-yl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 45219197
cyclohexyl-[(3S)-3-(4-fluorobenzoyl)piperidin-1-yl]methanone
CID 69455656
phenyl-(4-piperidin-1-ylcyclohexyl)methanone
CID 25984
cyclobutyl-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 92986014
(1-benzylsulfonylpiperidin-3-yl)-(4-fluorophenyl)methanone
CID 110394840
1-(1-cyclobutylpiperidin-3-yl)-4-(4-fluorophenyl)piperazine
CID 45211866

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone?
The IUPAC name of [(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone (CID 98640972) is [(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1CCCN([C@H]2CCN(c3ccc(F)cc3)C2)C1.
What is the InChIKey of [(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone?
The InChIKey is KNMIBDHVTIJEQG-RXVVDRJESA-N. The full InChI is InChI=1S/C22H25FN2O/c23-19-8-10-20(11-9-19)25-14-12-21(16-25)24-13-4-7-18(15-24)22(26)17-5-2-1-3-6-17/h1-3,5-6,8-11,18,21H,4,7,12-16H2/t18-,21-/m0/s1.
What are the key properties of [(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone?
[(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone has a molecular weight of 352.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 98640972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).