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

C20H18F6N2O4 — CID 168649692

IUPACdimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)c(N(C)C)c(C(F)(F)F)c2)C=CC=C1
InChIInChI=1S/C20H18F6N2O4/c1-27(2)16-13(19(21,22)23)9-11(10-14(16)20(24,25)26)28-8-6-5-7-12(17(29)31-3)15(28)18(30)32-4/h5-10H,1-4H3
InChIKeyOGZYRFIVYGNXRM-UHFFFAOYSA-N
MW464.36 g/mol
LogP4.28
Rot. Bonds4

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

dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649692) has the molecular formula C20H18F6N2O4 and a molecular weight of 464.36 g/mol. Its IUPAC name is dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168649692
Molecular FormulaC20H18F6N2O4
Molecular Weight464.36 g/mol
Exact Mass464.12
IUPAC Namedimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)c(N(C)C)c(C(F)(F)F)c2)C=CC=C1
InChIInChI=1S/C20H18F6N2O4/c1-27(2)16-13(19(21,22)23)9-11(10-14(16)20(24,25)26)28-8-6-5-7-12(17(29)31-3)15(28)18(30)32-4/h5-10H,1-4H3
InChIKeyOGZYRFIVYGNXRM-UHFFFAOYSA-N
XLogP4.28
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647363
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387
dimethyl 1-(3,4-difluoro-5-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168647706
dimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate
CID 168648447
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168600990
dimethyl 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168648075
dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650567
dimethyl 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646187
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (CID 168649692) is dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)c(N(C)C)c(C(F)(F)F)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is OGZYRFIVYGNXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O4/c1-27(2)16-13(19(21,22)23)9-11(10-14(16)20(24,25)26)28-8-6-5-7-12(17(29)31-3)15(28)18(30)32-4/h5-10H,1-4H3.
What are the key properties of dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 464.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).