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

C22H24F3N3O4 — CID 168647687

IUPACdimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2N2CCN(C)CC2)C=CC=C1
InChIInChI=1S/C22H24F3N3O4/c1-26-10-12-27(13-11-26)17-8-7-15(22(23,24)25)14-18(17)28-9-5-4-6-16(20(29)31-2)19(28)21(30)32-3/h4-9,14H,10-13H2,1-3H3
InChIKeyKFFQMSOPBXIILC-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.95
Rot. Bonds4

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

dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647687) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647687
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Namedimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2N2CCN(C)CC2)C=CC=C1
InChIInChI=1S/C22H24F3N3O4/c1-26-10-12-27(13-11-26)17-8-7-15(22(23,24)25)14-18(17)28-9-5-4-6-16(20(29)31-2)19(28)21(30)32-3/h4-9,14H,10-13H2,1-3H3
InChIKeyKFFQMSOPBXIILC-UHFFFAOYSA-N
XLogP2.95
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646349
dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647972
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 168646329
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130
dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate
CID 168649994
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168650157
dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168650135
dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648443
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (CID 168647687) is dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2N2CCN(C)CC2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is KFFQMSOPBXIILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-26-10-12-27(13-11-26)17-8-7-15(22(23,24)25)14-18(17)28-9-5-4-6-16(20(29)31-2)19(28)21(30)32-3/h4-9,14H,10-13H2,1-3H3.
What are the key properties of dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 451.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).