3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid

C17H21F3N2O2 — CID 58305493

IUPAC3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)13-9-12(16(23)24)10-15(11-13)22-7-3-14(4-8-22)21-5-1-2-6-21/h9-11,14H,1-8H2,(H,23,24)
InChIKeyFEHJRQMCIAUKMO-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.47
Rot. Bonds3

About 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid

3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid (PubChem CID 58305493) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
PubChem CID58305493
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)13-9-12(16(23)24)10-15(11-13)22-7-3-14(4-8-22)21-5-1-2-6-21/h9-11,14H,1-8H2,(H,23,24)
InChIKeyFEHJRQMCIAUKMO-UHFFFAOYSA-N
XLogP3.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 58305424
2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 58305426
N-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
CID 44548539
2-(5-chloro-1,3-thiazol-2-yl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 58305520
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 44547429
3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid
CID 137353606
3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 44547575
3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 155804240
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
CID 44548186
2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 44548692
3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
CID 102822950
4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 44548694

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid (CID 58305493) is 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is FEHJRQMCIAUKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c18-17(19,20)13-9-12(16(23)24)10-15(11-13)22-7-3-14(4-8-22)21-5-1-2-6-21/h9-11,14H,1-8H2,(H,23,24).
What are the key properties of 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid?
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 342.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 58305493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).