2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide

C23H22F8N2O — CID 167872377

IUPAC2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide
SMILESCC1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1C(=O)NC(C)(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C23H22F8N2O/c1-20(13-14-4-9-18(25)17(12-14)22(26,27)28)10-3-11-33(20)19(34)32-21(2,23(29,30)31)15-5-7-16(24)8-6-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,32,34)
InChIKeyPZYDOJNKPLFPDW-UHFFFAOYSA-N
MW494.43 g/mol
LogP6.57
Rot. Bonds4

About 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide

2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 167872377) has the molecular formula C23H22F8N2O and a molecular weight of 494.43 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide
PubChem CID167872377
Molecular FormulaC23H22F8N2O
Molecular Weight494.43 g/mol
Exact Mass494.16
IUPAC Name2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide
SMILESCC1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1C(=O)NC(C)(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C23H22F8N2O/c1-20(13-14-4-9-18(25)17(12-14)22(26,27)28)10-3-11-33(20)19(34)32-21(2,23(29,30)31)15-5-7-16(24)8-6-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,32,34)
InChIKeyPZYDOJNKPLFPDW-UHFFFAOYSA-N
XLogP6.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidine
CID 104688068
(2S)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidine
CID 124570451
3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine
CID 167968661
2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 146095172
N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 167969291
1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylcyclopropyl)ethanol
CID 107287623
(2S)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038870
(2S)-1-[3-(4-fluorophenyl)propanoyl]-N,2-dimethylpyrrolidine-2-carboxamide
CID 95808703
6-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
CID 138002622
2-ethyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83061006
(2,2-dimethylpiperazin-1-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 65460537
1-[(4aR,8aR)-7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72864299

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide (CID 167872377) is 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide is CC1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1C(=O)NC(C)(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is PZYDOJNKPLFPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F8N2O/c1-20(13-14-4-9-18(25)17(12-14)22(26,27)28)10-3-11-33(20)19(34)32-21(2,23(29,30)31)15-5-7-16(24)8-6-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,32,34).
What are the key properties of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide?
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 494.43 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 167872377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).