N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

C21H18F6N2O2 — CID 16919018

IUPACN-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(N2CC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2=O)cc1
InChIInChI=1S/C21H18F6N2O2/c1-12-2-4-17(5-3-12)29-11-13(6-18(29)30)10-28-19(31)14-7-15(20(22,23)24)9-16(8-14)21(25,26)27/h2-5,7-9,13H,6,10-11H2,1H3,(H,28,31)
InChIKeyWPNNYIHVXIYIQO-UHFFFAOYSA-N
MW444.38 g/mol
LogP4.82
Rot. Bonds4

About N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 16919018) has the molecular formula C21H18F6N2O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID16919018
Molecular FormulaC21H18F6N2O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC NameN-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(N2CC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2=O)cc1
InChIInChI=1S/C21H18F6N2O2/c1-12-2-4-17(5-3-12)29-11-13(6-18(29)30)10-28-19(31)14-7-15(20(22,23)24)9-16(8-14)21(25,26)27/h2-5,7-9,13H,6,10-11H2,1H3,(H,28,31)
InChIKeyWPNNYIHVXIYIQO-UHFFFAOYSA-N
XLogP4.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 16918866
3,5-dimethoxy-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918985
4-chloro-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918995
4-methyl-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 16918211
N-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 40876664
3,4-diethoxy-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918987
N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16919059
4-tert-butyl-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918670
methyl N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 16919084
3-methyl-N-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]benzamide
CID 40876165
2-(3-methylphenyl)-N-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 40897451
2-cyclopentyl-N-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 40896961

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 16919018) is N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(N2CC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2=O)cc1.
What is the InChIKey of N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is WPNNYIHVXIYIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O2/c1-12-2-4-17(5-3-12)29-11-13(6-18(29)30)10-28-19(31)14-7-15(20(22,23)24)9-16(8-14)21(25,26)27/h2-5,7-9,13H,6,10-11H2,1H3,(H,28,31).
What are the key properties of N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 444.38 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 16919018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).