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

C24H22F3N3O4 — CID 168648447

IUPACdimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc(C(F)(F)F)cnc3N(C)C)cc2)C=CC=C1
InChIInChI=1S/C24H22F3N3O4/c1-29(2)21-19(13-16(14-28-21)24(25,26)27)15-8-10-17(11-9-15)30-12-6-5-7-18(22(31)33-3)20(30)23(32)34-4/h5-14H,1-4H3
InChIKeyYUTROUCEQIDMPJ-UHFFFAOYSA-N
MW473.45 g/mol
LogP4.32
Rot. Bonds5

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

dimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648447) has the molecular formula C24H22F3N3O4 and a molecular weight of 473.45 g/mol. Its IUPAC name is dimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648447
Molecular FormulaC24H22F3N3O4
Molecular Weight473.45 g/mol
Exact Mass473.16
IUPAC Namedimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc(C(F)(F)F)cnc3N(C)C)cc2)C=CC=C1
InChIInChI=1S/C24H22F3N3O4/c1-29(2)21-19(13-16(14-28-21)24(25,26)27)15-8-10-17(11-9-15)30-12-6-5-7-18(22(31)33-3)20(30)23(32)34-4/h5-14H,1-4H3
InChIKeyYUTROUCEQIDMPJ-UHFFFAOYSA-N
XLogP4.32
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168649692
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate
CID 168648307
dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648381
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647972
dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642009

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate (CID 168648447) is dimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc(C(F)(F)F)cnc3N(C)C)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is YUTROUCEQIDMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O4/c1-29(2)21-19(13-16(14-28-21)24(25,26)27)15-8-10-17(11-9-15)30-12-6-5-7-18(22(31)33-3)20(30)23(32)34-4/h5-14H,1-4H3.
What are the key properties of dimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 473.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).