[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone

C18H21FN2O — CID 95463500

IUPAC[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCC[C@H](CCc2ccccc2F)C1
InChIInChI=1S/C18H21FN2O/c19-16-7-2-1-6-15(16)10-9-14-5-4-12-21(13-14)18(22)17-8-3-11-20-17/h1-3,6-8,11,14,20H,4-5,9-10,12-13H2/t14-/m1/s1
InChIKeyCBDJUJGPGGYGRA-CQSZACIVSA-N
MW300.38 g/mol
LogP3.64
Rot. Bonds4

About [(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone

[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 95463500) has the molecular formula C18H21FN2O and a molecular weight of 300.38 g/mol. Its IUPAC name is [(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID95463500
Molecular FormulaC18H21FN2O
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC Name[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCC[C@H](CCc2ccccc2F)C1
InChIInChI=1S/C18H21FN2O/c19-16-7-2-1-6-15(16)10-9-14-5-4-12-21(13-14)18(22)17-8-3-11-20-17/h1-3,6-8,11,14,20H,4-5,9-10,12-13H2/t14-/m1/s1
InChIKeyCBDJUJGPGGYGRA-CQSZACIVSA-N
XLogP3.64
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 56919166
[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 56872964
[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 95552871
[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(furan-2-yl)methanone
CID 42239830
2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95463717
3-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95559981
(3-fluoro-2-methoxyphenyl)-[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 95550301
[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 42310649
[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone
CID 50978916
(1-aminocyclopropyl)-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 95552859
[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 25384762
2-(diethylamino)-1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 56861954

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 95463500) is [(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1CCC[C@H](CCc2ccccc2F)C1.
What is the InChIKey of [(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is CBDJUJGPGGYGRA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21FN2O/c19-16-7-2-1-6-15(16)10-9-14-5-4-12-21(13-14)18(22)17-8-3-11-20-17/h1-3,6-8,11,14,20H,4-5,9-10,12-13H2/t14-/m1/s1.
What are the key properties of [(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 300.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 95463500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).