methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate

C23H33F3N2O4 — CID 42579087

IUPACmethyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@]1(NC(=O)CCC1CCCCC1)C(F)(F)F
InChIInChI=1S/C23H33F3N2O4/c1-15-19(20(30)32-2)22(23(24,25)26,21(31)28(15)17-11-7-4-8-12-17)27-18(29)14-13-16-9-5-3-6-10-16/h16-17H,3-14H2,1-2H3,(H,27,29)/t22-/m0/s1
InChIKeyAPLMTXGILAUFRG-QFIPXVFZSA-N
MW458.52 g/mol
LogP4.39
Rot. Bonds6

About methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate

methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 42579087) has the molecular formula C23H33F3N2O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID42579087
Molecular FormulaC23H33F3N2O4
Molecular Weight458.52 g/mol
Exact Mass458.24
IUPAC Namemethyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@]1(NC(=O)CCC1CCCCC1)C(F)(F)F
InChIInChI=1S/C23H33F3N2O4/c1-15-19(20(30)32-2)22(23(24,25)26,21(31)28(15)17-11-7-4-8-12-17)27-18(29)14-13-16-9-5-3-6-10-16/h16-17H,3-14H2,1-2H3,(H,27,29)/t22-/m0/s1
InChIKeyAPLMTXGILAUFRG-QFIPXVFZSA-N
XLogP4.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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methyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 16764002
N-[(3R)-4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 2712170
methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 41024952
methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 42587825
N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide
CID 2025856
3-cyclohexyl-N-[(4R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]propanamide
CID 11908029
methyl 4-acetamido-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 17382908
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-cyclohexylpropanamide
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methyl 4-(3-cyclohexylpropanoylamino)-1,5-dimethylpyrazole-3-carboxylate
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methyl (4R)-4-acetamido-1-benzyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 42579087) is methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@]1(NC(=O)CCC1CCCCC1)C(F)(F)F.
What is the InChIKey of methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is APLMTXGILAUFRG-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H33F3N2O4/c1-15-19(20(30)32-2)22(23(24,25)26,21(31)28(15)17-11-7-4-8-12-17)27-18(29)14-13-16-9-5-3-6-10-16/h16-17H,3-14H2,1-2H3,(H,27,29)/t22-/m0/s1.
What are the key properties of methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 42579087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).