ethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate

C23H27F3N2O5 — CID 4035631

IUPACethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)C1(NC(=O)c1ccccc1OC)C(F)(F)F
InChIInChI=1S/C23H27F3N2O5/c1-4-33-20(30)18-14(2)28(15-10-6-5-7-11-15)21(31)22(18,23(24,25)26)27-19(29)16-12-8-9-13-17(16)32-3/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H,27,29)
InChIKeyHNTOWHISXWXIAT-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.74
Rot. Bonds6

About ethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate

ethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 4035631) has the molecular formula C23H27F3N2O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID4035631
Molecular FormulaC23H27F3N2O5
Molecular Weight468.47 g/mol
Exact Mass468.19
IUPAC Nameethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)C1(NC(=O)c1ccccc1OC)C(F)(F)F
InChIInChI=1S/C23H27F3N2O5/c1-4-33-20(30)18-14(2)28(15-10-6-5-7-11-15)21(31)22(18,23(24,25)26)27-19(29)16-12-8-9-13-17(16)32-3/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H,27,29)
InChIKeyHNTOWHISXWXIAT-UHFFFAOYSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 2712170
methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 17087942
methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 42579087
N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 2242406
N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide
CID 2025856
N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 92651830
2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 40733882
2-cyclohexyl-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108538044
N-[1-(cyclohexylmethyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2,3,4-trimethoxybenzamide
CID 3294101
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
ethyl 2-(cyclohexanecarbonyloxy)benzoate
CID 151472911
N-[1-cyclopentyl-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]-3,4,5-trimethoxybenzamide
CID 17344467

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 4035631) is ethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)C1(NC(=O)c1ccccc1OC)C(F)(F)F.
What is the InChIKey of ethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is HNTOWHISXWXIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O5/c1-4-33-20(30)18-14(2)28(15-10-6-5-7-11-15)21(31)22(18,23(24,25)26)27-19(29)16-12-8-9-13-17(16)32-3/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H,27,29).
What are the key properties of ethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
ethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 468.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-4-[(2-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 4035631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).