3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane

C66H83Cl2F6N5O9 — CID 157280435

IUPAC3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane
SMILESC.C.C1CCOC1.CCC1(C(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)CC(=O)N(c2c(C)cccc2C)C1.CCC1(C(=O)OC)CC(=O)N(c2c(C)cccc2C)C1.CNc1cc(Cl)cc(C(F)(F)F)c1.COC(=O)C1CC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C22H22ClF3N2O2.C16H21NO3.C14H17NO3.C8H7ClF3N.C4H8O.2CH4/c1-4-21(11-18(29)28(12-21)19-13(2)6-5-7-14(19)3)20(30)27-17-9-15(22(24,25)26)8-16(23)10-17;1-5-16(15(19)20-4)9-13(18)17(10-16)14-11(2)7-6-8-12(14)3;1-9-5-4-6-10(2)13(9)15-8-11(7-12(15)16)14(17)18-3;1-13-7-3-5(8(10,11)12)2-6(9)4-7;1-2-4-5-3-1;;/h5-10H,4,11-12H2,1-3H3,(H,27,30);6-8H,5,9-10H2,1-4H3;4-6,11H,7-8H2,1-3H3;2-4,13H,1H3;1-4H2;2*1H4
InChIKeyAZPGSUCUTUFSLR-UHFFFAOYSA-N
MW1275.31 g/mol
LogP15.66
Rot. Bonds10

About 3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane

3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane (PubChem CID 157280435) has the molecular formula C66H83Cl2F6N5O9 and a molecular weight of 1275.31 g/mol. Its IUPAC name is 3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane.

Molecular Properties

Compound Name3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane
PubChem CID157280435
Molecular FormulaC66H83Cl2F6N5O9
Molecular Weight1275.31 g/mol
Exact Mass1273.55
IUPAC Name3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane
SMILESC.C.C1CCOC1.CCC1(C(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)CC(=O)N(c2c(C)cccc2C)C1.CCC1(C(=O)OC)CC(=O)N(c2c(C)cccc2C)C1.CNc1cc(Cl)cc(C(F)(F)F)c1.COC(=O)C1CC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C22H22ClF3N2O2.C16H21NO3.C14H17NO3.C8H7ClF3N.C4H8O.2CH4/c1-4-21(11-18(29)28(12-21)19-13(2)6-5-7-14(19)3)20(30)27-17-9-15(22(24,25)26)8-16(23)10-17;1-5-16(15(19)20-4)9-13(18)17(10-16)14-11(2)7-6-8-12(14)3;1-9-5-4-6-10(2)13(9)15-8-11(7-12(15)16)14(17)18-3;1-13-7-3-5(8(10,11)12)2-6(9)4-7;1-2-4-5-3-1;;/h5-10H,4,11-12H2,1-3H3,(H,27,30);6-8H,5,9-10H2,1-4H3;4-6,11H,7-8H2,1-3H3;2-4,13H,1H3;1-4H2;2*1H4
InChIKeyAZPGSUCUTUFSLR-UHFFFAOYSA-N
XLogP15.66
TPSA163.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.31
LogP ≤ 515.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3,5-bis(trifluoromethyl)aniline;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-(4-hydroxyoxan-4-yl)-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxan-4-one
CID 159122278
1-(2,6-dimethylphenyl)-3-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;1-(2,6-dimethylphenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid;methyl 1-(2,6-dimethylphenyl)-3,4-dimethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;3-methyl-5-(trifluoromethyl)aniline
CID 161401060
3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 58218820
3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 123723411
(3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 51034787
methyl 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879666
(3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 58218852
methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693598
methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693855
N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
CID 88954670
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxamide
CID 58218864
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 88954773

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane?
The IUPAC name of 3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane (CID 157280435) is 3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane.
What is the SMILES notation for 3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane?
The canonical SMILES for 3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane is C.C.C1CCOC1.CCC1(C(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)CC(=O)N(c2c(C)cccc2C)C1.CCC1(C(=O)OC)CC(=O)N(c2c(C)cccc2C)C1.CNc1cc(Cl)cc(C(F)(F)F)c1.COC(=O)C1CC(=O)N(c2c(C)cccc2C)C1.
What is the InChIKey of 3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane?
The InChIKey is AZPGSUCUTUFSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2.C16H21NO3.C14H17NO3.C8H7ClF3N.C4H8O.2CH4/c1-4-21(11-18(29)28(12-21)19-13(2)6-5-7-14(19)3)20(30)27-17-9-15(22(24,25)26)8-16(23)10-17;1-5-16(15(19)20-4)9-13(18)17(10-16)14-11(2)7-6-8-12(14)3;1-9-5-4-6-10(2)13(9)15-8-11(7-12(15)16)14(17)18-3;1-13-7-3-5(8(10,11)12)2-6(9)4-7;1-2-4-5-3-1;;/h5-10H,4,11-12H2,1-3H3,(H,27,30);6-8H,5,9-10H2,1-4H3;4-6,11H,7-8H2,1-3H3;2-4,13H,1H3;1-4H2;2*1H4.
What are the key properties of 3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane?
3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane has a molecular weight of 1275.31 g/mol, XLogP of 15.66, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-5-(trifluoromethyl)aniline;N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide;methane;methyl 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;oxolane is sourced from PubChem (CID 157280435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).