3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid

C17H20F3NO3 — CID 91795487

IUPAC3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(C(F)(F)F)cc1C(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C17H20F3NO3/c1-11-4-6-13(17(18,19)20)9-14(11)16(24)21-8-2-3-12(10-21)5-7-15(22)23/h4,6,9,12H,2-3,5,7-8,10H2,1H3,(H,22,23)
InChIKeyUIUWSOXKWUQZPL-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.73
Rot. Bonds4

About 3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid

3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid (PubChem CID 91795487) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is 3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid
PubChem CID91795487
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(C(F)(F)F)cc1C(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C17H20F3NO3/c1-11-4-6-13(17(18,19)20)9-14(11)16(24)21-8-2-3-12(10-21)5-7-15(22)23/h4,6,9,12H,2-3,5,7-8,10H2,1H3,(H,22,23)
InChIKeyUIUWSOXKWUQZPL-UHFFFAOYSA-N
XLogP3.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 146109373
3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 107670760
3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540
3-[(3R)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 95031817
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63765748
3-[(3R)-1-(1,6-dimethyl-4-oxopyridine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 125435416
3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid
CID 82877917
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
CID 124681890
3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
CID 124684718
(5-fluoro-2-methylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 96572024
3-[1-(2-acetylbenzoyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 70720941
[3-(aminomethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone;hydrochloride
CID 119465078

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid (CID 91795487) is 3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid is Cc1ccc(C(F)(F)F)cc1C(=O)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid?
The InChIKey is UIUWSOXKWUQZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-11-4-6-13(17(18,19)20)9-14(11)16(24)21-8-2-3-12(10-21)5-7-15(22)23/h4,6,9,12H,2-3,5,7-8,10H2,1H3,(H,22,23).
What are the key properties of 3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid?
3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid has a molecular weight of 343.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 91795487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).