dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate

C24H22F3N3O4 — CID 168648307

IUPACdimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3cc(C(F)(F)F)cc(N(C)C)n3)c2)C=CC=C1
InChIInChI=1S/C24H22F3N3O4/c1-29(2)20-14-16(24(25,26)27)13-19(28-20)15-8-7-9-17(12-15)30-11-6-5-10-18(22(31)33-3)21(30)23(32)34-4/h5-14H,1-4H3
InChIKeyHJRWOEXEEKMIQO-UHFFFAOYSA-N
MW473.45 g/mol
LogP4.32
Rot. Bonds5

About dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648307) has the molecular formula C24H22F3N3O4 and a molecular weight of 473.45 g/mol. Its IUPAC name is dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648307
Molecular FormulaC24H22F3N3O4
Molecular Weight473.45 g/mol
Exact Mass473.16
IUPAC Namedimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3cc(C(F)(F)F)cc(N(C)C)n3)c2)C=CC=C1
InChIInChI=1S/C24H22F3N3O4/c1-29(2)20-14-16(24(25,26)27)13-19(28-20)15-8-7-9-17(12-15)30-11-6-5-10-18(22(31)33-3)21(30)23(32)34-4/h5-14H,1-4H3
InChIKeyHJRWOEXEEKMIQO-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-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate
CID 168648447
dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168649692
dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647270
dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647030
dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648395
dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate
CID 168648812
dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647484
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate (CID 168648307) is dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3cc(C(F)(F)F)cc(N(C)C)n3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is HJRWOEXEEKMIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O4/c1-29(2)20-14-16(24(25,26)27)13-19(28-20)15-8-7-9-17(12-15)30-11-6-5-10-18(22(31)33-3)21(30)23(32)34-4/h5-14H,1-4H3.
What are the key properties of dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-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-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).