3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid

C16H16F3NO6 — CID 91162502

IUPAC3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1C1CN(C(=O)O)CCC1C(=O)O
InChIInChI=1S/C16H16F3NO6/c1-26-14(23)11-6-8(16(17,18)19)2-3-9(11)12-7-20(15(24)25)5-4-10(12)13(21)22/h2-3,6,10,12H,4-5,7H2,1H3,(H,21,22)(H,24,25)
InChIKeySZDFKKHBIMDWBS-UHFFFAOYSA-N
MW375.30 g/mol
LogP2.66
Rot. Bonds3

About 3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid

3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid (PubChem CID 91162502) has the molecular formula C16H16F3NO6 and a molecular weight of 375.30 g/mol. Its IUPAC name is 3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
PubChem CID91162502
Molecular FormulaC16H16F3NO6
Molecular Weight375.30 g/mol
Exact Mass375.09
IUPAC Name3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1C1CN(C(=O)O)CCC1C(=O)O
InChIInChI=1S/C16H16F3NO6/c1-26-14(23)11-6-8(16(17,18)19)2-3-9(11)12-7-20(15(24)25)5-4-10(12)13(21)22/h2-3,6,10,12H,4-5,7H2,1H3,(H,21,22)(H,24,25)
InChIKeySZDFKKHBIMDWBS-UHFFFAOYSA-N
XLogP2.66
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate
CID 141413028
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-1-carboxylic acid
CID 23112413
4-[N-methyl-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 146380644
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175141087
(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid
CID 141151140
(3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid
CID 68742148
methyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate
CID 170759203
3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid
CID 141368079
3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135334
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid?
The IUPAC name of 3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid (CID 91162502) is 3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid?
The canonical SMILES for 3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid is COC(=O)c1cc(C(F)(F)F)ccc1C1CN(C(=O)O)CCC1C(=O)O.
What is the InChIKey of 3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid?
The InChIKey is SZDFKKHBIMDWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO6/c1-26-14(23)11-6-8(16(17,18)19)2-3-9(11)12-7-20(15(24)25)5-4-10(12)13(21)22/h2-3,6,10,12H,4-5,7H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid?
3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid has a molecular weight of 375.30 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 91162502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).