N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C22H22F6N2O3 — CID 45488266

IUPACN-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)C2CNCC2c2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21F3N2O.C2HF3O2/c1-13-2-4-14(5-3-13)10-25-19(26)18-12-24-11-17(18)15-6-8-16(9-7-15)20(21,22)23;3-2(4,5)1(6)7/h2-9,17-18,24H,10-12H2,1H3,(H,25,26);(H,6,7)
InChIKeyQPYIFQXUGRRUAG-UHFFFAOYSA-N
MW476.42 g/mol
LogP4.27
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 45488266) has the molecular formula C22H22F6N2O3 and a molecular weight of 476.42 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID45488266
Molecular FormulaC22H22F6N2O3
Molecular Weight476.42 g/mol
Exact Mass476.15
IUPAC NameN-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)C2CNCC2c2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21F3N2O.C2HF3O2/c1-13-2-4-14(5-3-13)10-25-19(26)18-12-24-11-17(18)15-6-8-16(9-7-15)20(21,22)23;3-2(4,5)1(6)7/h2-9,17-18,24H,10-12H2,1H3,(H,25,26);(H,6,7)
InChIKeyQPYIFQXUGRRUAG-UHFFFAOYSA-N
XLogP4.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 45488266) is N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CNC(=O)C2CNCC2c2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QPYIFQXUGRRUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O.C2HF3O2/c1-13-2-4-14(5-3-13)10-25-19(26)18-12-24-11-17(18)15-6-8-16(9-7-15)20(21,22)23;3-2(4,5)1(6)7/h2-9,17-18,24H,10-12H2,1H3,(H,25,26);(H,6,7).
What are the key properties of N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 476.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45488266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).