1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

C20H25F3N2O4 — CID 58002503

IUPAC1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESCOC1CCCN(C(=O)N2CC(C(=O)O)CC(c3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C20H25F3N2O4/c1-29-17-3-2-8-24(12-17)19(28)25-10-14(9-15(11-25)18(26)27)13-4-6-16(7-5-13)20(21,22)23/h4-7,14-15,17H,2-3,8-12H2,1H3,(H,26,27)
InChIKeyPANCCCLDKSJVAH-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.43
Rot. Bonds3

About 1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (PubChem CID 58002503) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
PubChem CID58002503
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESCOC1CCCN(C(=O)N2CC(C(=O)O)CC(c3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C20H25F3N2O4/c1-29-17-3-2-8-24(12-17)19(28)25-10-14(9-15(11-25)18(26)27)13-4-6-16(7-5-13)20(21,22)23/h4-7,14-15,17H,2-3,8-12H2,1H3,(H,26,27)
InChIKeyPANCCCLDKSJVAH-UHFFFAOYSA-N
XLogP3.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
CID 67084196
1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 58002186
1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
CID 58116581
methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate
CID 143810846
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 67968298
[(3R)-3-methoxypiperidin-1-yl]-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 97212252
1-(3-methoxypiperidine-1-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106744619
(3R)-3-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 175134415
(3R)-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 124576632
2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
CID 68795070
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
CID 58116564

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (CID 58002503) is 1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is COC1CCCN(C(=O)N2CC(C(=O)O)CC(c3ccc(C(F)(F)F)cc3)C2)C1.
What is the InChIKey of 1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The InChIKey is PANCCCLDKSJVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O4/c1-29-17-3-2-8-24(12-17)19(28)25-10-14(9-15(11-25)18(26)27)13-4-6-16(7-5-13)20(21,22)23/h4-7,14-15,17H,2-3,8-12H2,1H3,(H,26,27).
What are the key properties of 1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 58002503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).