2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

C21H20F6N2O — CID 146095172

IUPAC2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCC1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O/c1-19(13-14-6-2-3-9-17(14)21(25,26)27)10-5-11-29(19)18(30)28-16-8-4-7-15(12-16)20(22,23)24/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,28,30)
InChIKeyRGIBOPCJHVWLMN-UHFFFAOYSA-N
MW430.39 g/mol
LogP6.35
Rot. Bonds3

About 2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 146095172) has the molecular formula C21H20F6N2O and a molecular weight of 430.39 g/mol. Its IUPAC name is 2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID146095172
Molecular FormulaC21H20F6N2O
Molecular Weight430.39 g/mol
Exact Mass430.15
IUPAC Name2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCC1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O/c1-19(13-14-6-2-3-9-17(14)21(25,26)27)10-5-11-29(19)18(30)28-16-8-4-7-15(12-16)20(22,23)24/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,28,30)
InChIKeyRGIBOPCJHVWLMN-UHFFFAOYSA-N
XLogP6.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 146095172) is 2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is CC1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is RGIBOPCJHVWLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O/c1-19(13-14-6-2-3-9-17(14)21(25,26)27)10-5-11-29(19)18(30)28-16-8-4-7-15(12-16)20(22,23)24/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,28,30).
What are the key properties of 2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 430.39 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 146095172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).