N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C20H20ClF3N2O — CID 167969291

IUPACN-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCC1(c2ccc(C(F)(F)F)cc2)CCCN1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClF3N2O/c1-19(15-5-7-16(8-6-15)20(22,23)24)11-2-12-26(19)18(27)25-13-14-3-9-17(21)10-4-14/h3-10H,2,11-13H2,1H3,(H,25,27)
InChIKeyYMVQPEGOZXGRIF-UHFFFAOYSA-N
MW396.84 g/mol
LogP5.58
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 167969291) has the molecular formula C20H20ClF3N2O and a molecular weight of 396.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID167969291
Molecular FormulaC20H20ClF3N2O
Molecular Weight396.84 g/mol
Exact Mass396.12
IUPAC NameN-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCC1(c2ccc(C(F)(F)F)cc2)CCCN1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClF3N2O/c1-19(15-5-7-16(8-6-15)20(22,23)24)11-2-12-26(19)18(27)25-13-14-3-9-17(21)10-4-14/h3-10H,2,11-13H2,1H3,(H,25,27)
InChIKeyYMVQPEGOZXGRIF-UHFFFAOYSA-N
XLogP5.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.84
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 167969291) is N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is CC1(c2ccc(C(F)(F)F)cc2)CCCN1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is YMVQPEGOZXGRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O/c1-19(15-5-7-16(8-6-15)20(22,23)24)11-2-12-26(19)18(27)25-13-14-3-9-17(21)10-4-14/h3-10H,2,11-13H2,1H3,(H,25,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 396.84 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 167969291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).