3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid

C19H23F2NO3 — CID 171383245

IUPAC3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cc(C(=O)N2CCCC(F)(F)C2)cc(C2CCCCC2)c1
InChIInChI=1S/C19H23F2NO3/c20-19(21)7-4-8-22(12-19)17(23)15-9-14(10-16(11-15)18(24)25)13-5-2-1-3-6-13/h9-11,13H,1-8,12H2,(H,24,25)
InChIKeyODTKUDXOAVAAIY-UHFFFAOYSA-N
MW351.39 g/mol
LogP4.30
Rot. Bonds3

About 3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid

3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid (PubChem CID 171383245) has the molecular formula C19H23F2NO3 and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid
PubChem CID171383245
Molecular FormulaC19H23F2NO3
Molecular Weight351.39 g/mol
Exact Mass351.16
IUPAC Name3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cc(C(=O)N2CCCC(F)(F)C2)cc(C2CCCCC2)c1
InChIInChI=1S/C19H23F2NO3/c20-19(21)7-4-8-22(12-19)17(23)15-9-14(10-16(11-15)18(24)25)13-5-2-1-3-6-13/h9-11,13H,1-8,12H2,(H,24,25)
InChIKeyODTKUDXOAVAAIY-UHFFFAOYSA-N
XLogP4.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-5-fluorobenzoic acid
CID 83382352
2-cyclopropyl-3-(3,3-difluoropiperidine-1-carbonyl)benzoic acid
CID 169452028
(3,3-difluoropiperidin-1-yl)-(4-methyl-3-piperidin-4-ylphenyl)methanone;hydrochloride
CID 171361863
(3,5-dibromophenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 155289431
(3,3-difluoropiperidin-1-yl)-[3-(methylamino)phenyl]methanone
CID 116991445
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone
CID 176731327
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
(3,3-difluoropiperidin-1-yl)-[1-(hydroxymethyl)cyclopropyl]methanone
CID 116991510
(3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone
CID 171396815
1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120688199
CID 70254735
CID 70254735

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid?
The IUPAC name of 3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid (CID 171383245) is 3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid?
The canonical SMILES for 3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid is O=C(O)c1cc(C(=O)N2CCCC(F)(F)C2)cc(C2CCCCC2)c1.
What is the InChIKey of 3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid?
The InChIKey is ODTKUDXOAVAAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO3/c20-19(21)7-4-8-22(12-19)17(23)15-9-14(10-16(11-15)18(24)25)13-5-2-1-3-6-13/h9-11,13H,1-8,12H2,(H,24,25).
What are the key properties of 3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid?
3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid has a molecular weight of 351.39 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-(3,3-difluoropiperidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 171383245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).