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

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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).