methyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate

C18H25F3N2O4 — CID 2968817

IUPACmethyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)C1(NC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C18H25F3N2O4/c1-10(2)23-11(3)13(15(25)27-4)17(16(23)26,18(19,20)21)22-14(24)12-8-6-5-7-9-12/h10,12H,5-9H2,1-4H3,(H,22,24)
InChIKeyIEUWPCFLIBYUFF-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.68
Rot. Bonds4

About methyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate

methyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 2968817) has the molecular formula C18H25F3N2O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID2968817
Molecular FormulaC18H25F3N2O4
Molecular Weight390.40 g/mol
Exact Mass390.18
IUPAC Namemethyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)C1(NC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C18H25F3N2O4/c1-10(2)23-11(3)13(15(25)27-4)17(16(23)26,18(19,20)21)22-14(24)12-8-6-5-7-9-12/h10,12H,5-9H2,1-4H3,(H,22,24)
InChIKeyIEUWPCFLIBYUFF-UHFFFAOYSA-N
XLogP2.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 2968817) is methyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(C(C)C)C(=O)C1(NC(=O)C1CCCCC1)C(F)(F)F.
What is the InChIKey of methyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is IEUWPCFLIBYUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O4/c1-10(2)23-11(3)13(15(25)27-4)17(16(23)26,18(19,20)21)22-14(24)12-8-6-5-7-9-12/h10,12H,5-9H2,1-4H3,(H,22,24).
What are the key properties of methyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate?
methyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclohexanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 2968817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).