N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide

C26H28F6N2O2 — CID 51034116

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCC(C)(C)C1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C26H28F6N2O2/c1-6-23(4,5)24(13-20(35)34(14-24)21-15(2)8-7-9-16(21)3)22(36)33-19-11-17(25(27,28)29)10-18(12-19)26(30,31)32/h7-12H,6,13-14H2,1-5H3,(H,33,36)
InChIKeyIJZIHLPMMHPRLW-UHFFFAOYSA-N
MW514.51 g/mol
LogP7.14
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 51034116) has the molecular formula C26H28F6N2O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID51034116
Molecular FormulaC26H28F6N2O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCC(C)(C)C1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C26H28F6N2O2/c1-6-23(4,5)24(13-20(35)34(14-24)21-15(2)8-7-9-16(21)3)22(36)33-19-11-17(25(27,28)29)10-18(12-19)26(30,31)32/h7-12H,6,13-14H2,1-5H3,(H,33,36)
InChIKeyIJZIHLPMMHPRLW-UHFFFAOYSA-N
XLogP7.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 51034116) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide is CCC(C)(C)C1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(=O)N(c2c(C)cccc2C)C1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IJZIHLPMMHPRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N2O2/c1-6-23(4,5)24(13-20(35)34(14-24)21-15(2)8-7-9-16(21)3)22(36)33-19-11-17(25(27,28)29)10-18(12-19)26(30,31)32/h7-12H,6,13-14H2,1-5H3,(H,33,36).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 514.51 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51034116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).