2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone

C18H24ClFN2O — CID 99826521

IUPAC2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1CCN(Cc2cc(F)ccc2Cl)CC1)N1CCCC1
InChIInChI=1S/C18H24ClFN2O/c19-17-4-3-16(20)12-15(17)13-21-9-5-14(6-10-21)11-18(23)22-7-1-2-8-22/h3-4,12,14H,1-2,5-11,13H2
InChIKeyIGIMKEWOZDWRLG-UHFFFAOYSA-N
MW338.85 g/mol
LogP3.70
Rot. Bonds4

About 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone

2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 99826521) has the molecular formula C18H24ClFN2O and a molecular weight of 338.85 g/mol. Its IUPAC name is 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID99826521
Molecular FormulaC18H24ClFN2O
Molecular Weight338.85 g/mol
Exact Mass338.16
IUPAC Name2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1CCN(Cc2cc(F)ccc2Cl)CC1)N1CCCC1
InChIInChI=1S/C18H24ClFN2O/c19-17-4-3-16(20)12-15(17)13-21-9-5-14(6-10-21)11-18(23)22-7-1-2-8-22/h3-4,12,14H,1-2,5-11,13H2
InChIKeyIGIMKEWOZDWRLG-UHFFFAOYSA-N
XLogP3.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.85
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172900655
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 146122570
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 102616960
2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid
CID 129489700
2-[[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813889
1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120966061
3-bromo-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidine
CID 102620188
methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 102609431
[(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 133126999
(3R)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 120967115
N-[[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 102616382
2-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 46295282

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone (CID 99826521) is 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone is O=C(CC1CCN(Cc2cc(F)ccc2Cl)CC1)N1CCCC1.
What is the InChIKey of 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is IGIMKEWOZDWRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O/c19-17-4-3-16(20)12-15(17)13-21-9-5-14(6-10-21)11-18(23)22-7-1-2-8-22/h3-4,12,14H,1-2,5-11,13H2.
What are the key properties of 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 338.85 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 99826521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).