N-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H18F6N2O2 — CID 88954768

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccccc1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C21H18F6N2O2/c1-2-12-5-3-4-6-17(12)29-11-13(7-18(29)30)19(31)28-16-9-14(20(22,23)24)8-15(10-16)21(25,26)27/h3-6,8-10,13H,2,7,11H2,1H3,(H,28,31)
InChIKeyWTXJQMDCQFOQNS-UHFFFAOYSA-N
MW444.38 g/mol
LogP5.28
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 88954768) has the molecular formula C21H18F6N2O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID88954768
Molecular FormulaC21H18F6N2O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccccc1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C21H18F6N2O2/c1-2-12-5-3-4-6-17(12)29-11-13(7-18(29)30)19(31)28-16-9-14(20(22,23)24)8-15(10-16)21(25,26)27/h3-6,8-10,13H,2,7,11H2,1H3,(H,28,31)
InChIKeyWTXJQMDCQFOQNS-UHFFFAOYSA-N
XLogP5.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 51148262
(3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004590
1-(2-ethylphenyl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 45020940
(3R)-N-(4-acetamidophenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220320
N-(2,6-diethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186319
N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 21230150
(3S)-1-(2-ethylphenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004578
3-[[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004553
N-[4-(difluoromethylsulfanyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 112759119
methyl 4-[[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 26098178
N-(3,5-dimethylphenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188582
1-(1,3-benzodioxol-5-yl)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108791335

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 88954768) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is CCc1ccccc1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1=O.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WTXJQMDCQFOQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O2/c1-2-12-5-3-4-6-17(12)29-11-13(7-18(29)30)19(31)28-16-9-14(20(22,23)24)8-15(10-16)21(25,26)27/h3-6,8-10,13H,2,7,11H2,1H3,(H,28,31).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 444.38 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 88954768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).