ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate

C21H27F3N2O3 — CID 45177097

IUPACethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C21H27F3N2O3/c1-2-29-20(28)25-11-8-18(9-12-25)26-10-4-6-16(14-26)19(27)15-5-3-7-17(13-15)21(22,23)24/h3,5,7,13,16,18H,2,4,6,8-12,14H2,1H3
InChIKeyXJOSBRGTBLUHIL-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.22
Rot. Bonds4

About ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 45177097) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID45177097
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Nameethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C21H27F3N2O3/c1-2-29-20(28)25-11-8-18(9-12-25)26-10-4-6-16(14-26)19(27)15-5-3-7-17(13-15)21(22,23)24/h3,5,7,13,16,18H,2,4,6,8-12,14H2,1H3
InChIKeyXJOSBRGTBLUHIL-UHFFFAOYSA-N
XLogP4.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 29258112
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45206649
[(3S)-1-cyclobutylpiperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25456675
ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate
CID 25457872
ethyl 4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
CID 45217033
methyl 5-oxo-5-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]pentanoate
CID 45240231
1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 95729637
(1-propan-2-ylsulfonylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 45188055
oxan-4-yl-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methanone
CID 42565887
[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45249229
[(3S)-1-(furan-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42392398
3-(2-methoxyphenyl)-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
CID 45171215

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate (CID 45177097) is ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is XJOSBRGTBLUHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-2-29-20(28)25-11-8-18(9-12-25)26-10-4-6-16(14-26)19(27)15-5-3-7-17(13-15)21(22,23)24/h3,5,7,13,16,18H,2,4,6,8-12,14H2,1H3.
What are the key properties of ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 45177097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).