1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid

C15H15ClF3NO3 — CID 122117410

IUPAC1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cc(Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H15ClF3NO3/c1-8-2-10(14(22)23)7-20(6-8)13(21)9-3-11(15(17,18)19)5-12(16)4-9/h3-5,8,10H,2,6-7H2,1H3,(H,22,23)
InChIKeyYPZXKJZLJUOAPI-UHFFFAOYSA-N
MW349.74 g/mol
LogP3.54
Rot. Bonds2

About 1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid

1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122117410) has the molecular formula C15H15ClF3NO3 and a molecular weight of 349.74 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122117410
Molecular FormulaC15H15ClF3NO3
Molecular Weight349.74 g/mol
Exact Mass349.07
IUPAC Name1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cc(Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H15ClF3NO3/c1-8-2-10(14(22)23)7-20(6-8)13(21)9-3-11(15(17,18)19)5-12(16)4-9/h3-5,8,10H,2,6-7H2,1H3,(H,22,23)
InChIKeyYPZXKJZLJUOAPI-UHFFFAOYSA-N
XLogP3.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-5-methylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118872
1-(5-chlorothiophene-2-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122119428
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103113
1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118299
1-[2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118126
[4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 166225701
1-(3,5-dichlorobenzoyl)piperidine-3-carboxylic acid
CID 16774326
5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119170
5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid
CID 122118265
1-[2-(4-chlorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119518
5-methyl-1-[4-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 122119085

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid (CID 122117410) is 1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2cc(Cl)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is YPZXKJZLJUOAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NO3/c1-8-2-10(14(22)23)7-20(6-8)13(21)9-3-11(15(17,18)19)5-12(16)4-9/h3-5,8,10H,2,6-7H2,1H3,(H,22,23).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 349.74 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)benzoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122117410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).