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

C23H22F6N2O2 — CID 51033907

IUPAC(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCC[C@@]1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C23H22F6N2O2/c1-4-21(11-18(32)31(12-21)19-13(2)6-5-7-14(19)3)20(33)30-17-9-15(22(24,25)26)8-16(10-17)23(27,28)29/h5-10H,4,11-12H2,1-3H3,(H,30,33)/t21-/m1/s1
InChIKeyMDUQBIDMOVXSGD-OAQYLSRUSA-N
MW472.43 g/mol
LogP6.11
Rot. Bonds4

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

(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 51033907) has the molecular formula C23H22F6N2O2 and a molecular weight of 472.43 g/mol. Its IUPAC name is (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide
PubChem CID51033907
Molecular FormulaC23H22F6N2O2
Molecular Weight472.43 g/mol
Exact Mass472.16
IUPAC Name(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCC[C@@]1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C23H22F6N2O2/c1-4-21(11-18(32)31(12-21)19-13(2)6-5-7-14(19)3)20(33)30-17-9-15(22(24,25)26)8-16(10-17)23(27,28)29/h5-10H,4,11-12H2,1-3H3,(H,30,33)/t21-/m1/s1
InChIKeyMDUQBIDMOVXSGD-OAQYLSRUSA-N
XLogP6.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide (CID 51033907) is (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide is CC[C@@]1(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 (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MDUQBIDMOVXSGD-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22F6N2O2/c1-4-21(11-18(32)31(12-21)19-13(2)6-5-7-14(19)3)20(33)30-17-9-15(22(24,25)26)8-16(10-17)23(27,28)29/h5-10H,4,11-12H2,1-3H3,(H,30,33)/t21-/m1/s1.
What are the key properties of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51033907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).