dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate

C23H25F3N2O5 — CID 168646349

IUPACdimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2OC2CCN(C)CC2)C=CC=C1
InChIInChI=1S/C23H25F3N2O5/c1-27-12-9-16(10-13-27)33-19-8-7-15(23(24,25)26)14-18(19)28-11-5-4-6-17(21(29)31-2)20(28)22(30)32-3/h4-8,11,14,16H,9-10,12-13H2,1-3H3
InChIKeyNPAAFVDMYKHTDU-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.67
Rot. Bonds5

About dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168646349) has the molecular formula C23H25F3N2O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168646349
Molecular FormulaC23H25F3N2O5
Molecular Weight466.46 g/mol
Exact Mass466.17
IUPAC Namedimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2OC2CCN(C)CC2)C=CC=C1
InChIInChI=1S/C23H25F3N2O5/c1-27-12-9-16(10-13-27)33-19-8-7-15(23(24,25)26)14-18(19)28-11-5-4-6-17(21(29)31-2)20(28)22(30)32-3/h4-8,11,14,16H,9-10,12-13H2,1-3H3
InChIKeyNPAAFVDMYKHTDU-UHFFFAOYSA-N
XLogP3.67
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647687
dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate
CID 168648424
dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647972
dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168650135
dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate
CID 168650253
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387
dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168647198
dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647421
2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline
CID 19627084
dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate
CID 168648529

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (CID 168646349) is dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2OC2CCN(C)CC2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is NPAAFVDMYKHTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5/c1-27-12-9-16(10-13-27)33-19-8-7-15(23(24,25)26)14-18(19)28-11-5-4-6-17(21(29)31-2)20(28)22(30)32-3/h4-8,11,14,16H,9-10,12-13H2,1-3H3.
What are the key properties of dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 466.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).