methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid

C20H27F3N2O5 — CID 154890600

IUPACmethyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(C(=O)N(C)CCN2CCC(C)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O3.C2HF3O2/c1-14-7-9-20(10-8-14)12-11-19(2)17(21)15-5-4-6-16(13-15)18(22)23-3;3-2(4,5)1(6)7/h4-6,13-14H,7-12H2,1-3H3;(H,6,7)
InChIKeyHUVVESYHLPWLBQ-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.91
Rot. Bonds5

About methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid

methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 154890600) has the molecular formula C20H27F3N2O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID154890600
Molecular FormulaC20H27F3N2O5
Molecular Weight432.44 g/mol
Exact Mass432.19
IUPAC Namemethyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(C(=O)N(C)CCN2CCC(C)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O3.C2HF3O2/c1-14-7-9-20(10-8-14)12-11-19(2)17(21)15-5-4-6-16(13-15)18(22)23-3;3-2(4,5)1(6)7/h4-6,13-14H,7-12H2,1-3H3;(H,6,7)
InChIKeyHUVVESYHLPWLBQ-UHFFFAOYSA-N
XLogP2.91
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N,1-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 154884787
methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate
CID 42245037
methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid
CID 53300849
methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate
CID 97259895
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3-iodo-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 163865741
3-chloro-N-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 63265586
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
3-acetamido-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
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3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid (CID 154890600) is methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(C(=O)N(C)CCN2CCC(C)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is HUVVESYHLPWLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.C2HF3O2/c1-14-7-9-20(10-8-14)12-11-19(2)17(21)15-5-4-6-16(13-15)18(22)23-3;3-2(4,5)1(6)7/h4-6,13-14H,7-12H2,1-3H3;(H,6,7).
What are the key properties of methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).