methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride

C16H20ClF3N2O4 — CID 119314709

IUPACmethyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(NC(=O)C2CCNCC2)c(OCC(F)(F)F)c1.Cl
InChIInChI=1S/C16H19F3N2O4.ClH/c1-24-15(23)11-2-3-12(13(8-11)25-9-16(17,18)19)21-14(22)10-4-6-20-7-5-10;/h2-3,8,10,20H,4-7,9H2,1H3,(H,21,22);1H
InChIKeySZISUUMTTFCXEP-UHFFFAOYSA-N
MW396.79 g/mol
LogP2.77
Rot. Bonds5

About methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride

methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride (PubChem CID 119314709) has the molecular formula C16H20ClF3N2O4 and a molecular weight of 396.79 g/mol. Its IUPAC name is methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
PubChem CID119314709
Molecular FormulaC16H20ClF3N2O4
Molecular Weight396.79 g/mol
Exact Mass396.11
IUPAC Namemethyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(NC(=O)C2CCNCC2)c(OCC(F)(F)F)c1.Cl
InChIInChI=1S/C16H19F3N2O4.ClH/c1-24-15(23)11-2-3-12(13(8-11)25-9-16(17,18)19)21-14(22)10-4-6-20-7-5-10;/h2-3,8,10,20H,4-7,9H2,1H3,(H,21,22);1H
InChIKeySZISUUMTTFCXEP-UHFFFAOYSA-N
XLogP2.77
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]piperidine-4-carboxamide
CID 119315211
N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]piperidine-4-carboxamide
CID 119286140
N-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119324692
methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
CID 120562030
4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673647
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
(2S,4S)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 120619560
N-(2-methoxy-4-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119298753
methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate
CID 63007212
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
3-amino-N-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119785467
3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079216

Frequently Asked Questions

What is the IUPAC name of methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride?
The IUPAC name of methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride (CID 119314709) is methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride.
What is the SMILES notation for methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride?
The canonical SMILES for methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride is COC(=O)c1ccc(NC(=O)C2CCNCC2)c(OCC(F)(F)F)c1.Cl.
What is the InChIKey of methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride?
The InChIKey is SZISUUMTTFCXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4.ClH/c1-24-15(23)11-2-3-12(13(8-11)25-9-16(17,18)19)21-14(22)10-4-6-20-7-5-10;/h2-3,8,10,20H,4-7,9H2,1H3,(H,21,22);1H.
What are the key properties of methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride?
methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride has a molecular weight of 396.79 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride is sourced from PubChem (CID 119314709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).