(2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid

C17H20F3NO3 — CID 122116558

IUPAC(2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO3/c1-11-14(16(23)24)3-2-10-21(11)15(22)13-6-4-12(5-7-13)8-9-17(18,19)20/h4-7,11,14H,2-3,8-10H2,1H3,(H,23,24)/t11-,14-/m1/s1
InChIKeyPKHOQHOMZIQEOA-BXUZGUMPSA-N
MW343.35 g/mol
LogP3.51
Rot. Bonds4

About (2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 122116558) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid
PubChem CID122116558
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name(2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO3/c1-11-14(16(23)24)3-2-10-21(11)15(22)13-6-4-12(5-7-13)8-9-17(18,19)20/h4-7,11,14H,2-3,8-10H2,1H3,(H,23,24)/t11-,14-/m1/s1
InChIKeyPKHOQHOMZIQEOA-BXUZGUMPSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115591
(2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116009
(2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid
CID 122116003
(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116337
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 56912025
(2R,3R)-1-(4-benzamidobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115249
2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520719
(2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
CID 122115454
phenyl-[(2S)-2-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]methanone
CID 176730294
(2R,3R)-2-methyl-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 122114653
(2R,3R)-1-(1H-indole-6-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116493
(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114889

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid (CID 122116558) is (2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(CCC(F)(F)F)cc1.
What is the InChIKey of (2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is PKHOQHOMZIQEOA-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-11-14(16(23)24)3-2-10-21(11)15(22)13-6-4-12(5-7-13)8-9-17(18,19)20/h4-7,11,14H,2-3,8-10H2,1H3,(H,23,24)/t11-,14-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122116558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).