methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate

C26H28F3NO3 — CID 66621699

IUPACmethyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CC3CCN(C4CCCCC4)C3=O)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H28F3NO3/c1-33-25(32)18-9-7-17(8-10-18)19-11-12-20(23(16-19)26(27,28)29)15-21-13-14-30(24(21)31)22-5-3-2-4-6-22/h7-12,16,21-22H,2-6,13-15H2,1H3
InChIKeyCTHDITBXXONTHJ-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.88
Rot. Bonds5

About methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate

methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate (PubChem CID 66621699) has the molecular formula C26H28F3NO3 and a molecular weight of 459.51 g/mol. Its IUPAC name is methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate
PubChem CID66621699
Molecular FormulaC26H28F3NO3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Namemethyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CC3CCN(C4CCCCC4)C3=O)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H28F3NO3/c1-33-25(32)18-9-7-17(8-10-18)19-11-12-20(23(16-19)26(27,28)29)15-21-13-14-30(24(21)31)22-5-3-2-4-6-22/h7-12,16,21-22H,2-6,13-15H2,1H3
InChIKeyCTHDITBXXONTHJ-UHFFFAOYSA-N
XLogP5.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate with MolForge

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Related Compounds

tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate
CID 59299462
methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
CID 66621789
N-benzyl-3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]benzamide
CID 163623846
1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 173174596
1-cyclohexyl-3-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 11695680
1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one;methane
CID 173174595
3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
CID 59299374
2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
CID 143568172
butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate
CID 67522807
[4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate
CID 66671733
ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate
CID 11569665
1-cyclohexyl-3-[[6-(6-methoxy-3-pyridinyl)naphthalen-2-yl]methyl]pyrrolidin-2-one
CID 11502520

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate (CID 66621699) is methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CC3CCN(C4CCCCC4)C3=O)c(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate?
The InChIKey is CTHDITBXXONTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO3/c1-33-25(32)18-9-7-17(8-10-18)19-11-12-20(23(16-19)26(27,28)29)15-21-13-14-30(24(21)31)22-5-3-2-4-6-22/h7-12,16,21-22H,2-6,13-15H2,1H3.
What are the key properties of methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate?
methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate has a molecular weight of 459.51 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 66621699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).