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

C24H28F3N3O4 — CID 168648075

IUPACdimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCCN1CCN(Cc2ccc(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H28F3N3O4/c1-4-28-11-13-29(14-12-28)16-17-8-9-18(15-20(17)24(25,26)27)30-10-6-5-7-19(22(31)33-2)21(30)23(32)34-3/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyDRZDHYTTXOTWGX-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.33
Rot. Bonds6

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

dimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648075) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is dimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168648075
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Namedimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCCN1CCN(Cc2ccc(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H28F3N3O4/c1-4-28-11-13-29(14-12-28)16-17-8-9-18(15-20(17)24(25,26)27)30-10-6-5-7-19(22(31)33-2)21(30)23(32)34-3/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyDRZDHYTTXOTWGX-UHFFFAOYSA-N
XLogP3.33
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168649692
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-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168648221
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022
dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate
CID 168650032
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168647391
dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648536

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (CID 168648075) is dimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is CCN1CCN(Cc2ccc(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)cc2C(F)(F)F)CC1.
What is the InChIKey of dimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is DRZDHYTTXOTWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-4-28-11-13-29(14-12-28)16-17-8-9-18(15-20(17)24(25,26)27)30-10-6-5-7-19(22(31)33-2)21(30)23(32)34-3/h5-10,15H,4,11-14,16H2,1-3H3.
What are the key properties of dimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 479.50 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).