[2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

C22H18F3NO3 — CID 175948864

IUPAC[2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCN(C)C(=O)COC(=O)c1ccc2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C22H18F3NO3/c1-26(2)20(27)13-29-21(28)17-6-4-15-3-5-16(11-18(15)12-17)14-7-9-19(10-8-14)22(23,24)25/h3-12H,13H2,1-2H3
InChIKeyOVKYGHHREPTSFU-UHFFFAOYSA-N
MW401.38 g/mol
LogP4.77
Rot. Bonds4

About [2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

[2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 175948864) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
PubChem CID175948864
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCN(C)C(=O)COC(=O)c1ccc2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C22H18F3NO3/c1-26(2)20(27)13-29-21(28)17-6-4-15-3-5-16(11-18(15)12-17)14-7-9-19(10-8-14)22(23,24)25/h3-12H,13H2,1-2H3
InChIKeyOVKYGHHREPTSFU-UHFFFAOYSA-N
XLogP4.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 89174553
ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164946890
[2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 71823629
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
[2-(dimethylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2115637
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018443
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
[2-(dimethylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529926

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (CID 175948864) is [2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is CN(C)C(=O)COC(=O)c1ccc2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is OVKYGHHREPTSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3/c1-26(2)20(27)13-29-21(28)17-6-4-15-3-5-16(11-18(15)12-17)14-7-9-19(10-8-14)22(23,24)25/h3-12H,13H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 401.38 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 175948864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).