1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone

C18H24ClFN2O — CID 91921302

IUPAC1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2CCN(Cc3cc(Cl)ccc3F)C2)CC1
InChIInChI=1S/C18H24ClFN2O/c1-13(23)22-8-5-14(6-9-22)15-4-7-21(11-15)12-16-10-17(19)2-3-18(16)20/h2-3,10,14-15H,4-9,11-12H2,1H3
InChIKeySCHRVDPDUUGFJM-UHFFFAOYSA-N
MW338.85 g/mol
LogP3.56
Rot. Bonds3

About 1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone

1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone (PubChem CID 91921302) has the molecular formula C18H24ClFN2O and a molecular weight of 338.85 g/mol. Its IUPAC name is 1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
PubChem CID91921302
Molecular FormulaC18H24ClFN2O
Molecular Weight338.85 g/mol
Exact Mass338.16
IUPAC Name1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2CCN(Cc3cc(Cl)ccc3F)C2)CC1
InChIInChI=1S/C18H24ClFN2O/c1-13(23)22-8-5-14(6-9-22)15-4-7-21(11-15)12-16-10-17(19)2-3-18(16)20/h2-3,10,14-15H,4-9,11-12H2,1H3
InChIKeySCHRVDPDUUGFJM-UHFFFAOYSA-N
XLogP3.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.85
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone (CID 91921302) is 1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C2CCN(Cc3cc(Cl)ccc3F)C2)CC1.
What is the InChIKey of 1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The InChIKey is SCHRVDPDUUGFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O/c1-13(23)22-8-5-14(6-9-22)15-4-7-21(11-15)12-16-10-17(19)2-3-18(16)20/h2-3,10,14-15H,4-9,11-12H2,1H3.
What are the key properties of 1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 338.85 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91921302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).