4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid

C18H24F2N2O2 — CID 69121727

IUPAC4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CN2CCCC2)(C(F)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H24F2N2O2/c19-15-5-3-14(4-6-15)16(20)18(13-21-9-1-2-10-21)7-11-22(12-8-18)17(23)24/h3-6,16H,1-2,7-13H2,(H,23,24)
InChIKeyRLBMRAFQKIBLIU-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.69
Rot. Bonds4

About 4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid

4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid (PubChem CID 69121727) has the molecular formula C18H24F2N2O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid
PubChem CID69121727
Molecular FormulaC18H24F2N2O2
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CN2CCCC2)(C(F)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H24F2N2O2/c19-15-5-3-14(4-6-15)16(20)18(13-21-9-1-2-10-21)7-11-22(12-8-18)17(23)24/h3-6,16H,1-2,7-13H2,(H,23,24)
InChIKeyRLBMRAFQKIBLIU-UHFFFAOYSA-N
XLogP3.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid (CID 69121727) is 4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(CN2CCCC2)(C(F)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid?
The InChIKey is RLBMRAFQKIBLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O2/c19-15-5-3-14(4-6-15)16(20)18(13-21-9-1-2-10-21)7-11-22(12-8-18)17(23)24/h3-6,16H,1-2,7-13H2,(H,23,24).
What are the key properties of 4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid?
4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid has a molecular weight of 338.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 69121727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).