methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate

C21H24F3N3O4 — CID 55971991

IUPACmethyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)Nc2cc(C(=O)NCC(F)(F)F)ccc2C)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C21H24F3N3O4/c1-5-6-14-16(20(30)31-4)12(3)26-17(14)19(29)27-15-9-13(8-7-11(15)2)18(28)25-10-21(22,23)24/h7-9,26H,5-6,10H2,1-4H3,(H,25,28)(H,27,29)
InChIKeyQQHZQMYGOPSDIE-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.92
Rot. Bonds7

About methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate

methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate (PubChem CID 55971991) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
PubChem CID55971991
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Namemethyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)Nc2cc(C(=O)NCC(F)(F)F)ccc2C)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C21H24F3N3O4/c1-5-6-14-16(20(30)31-4)12(3)26-17(14)19(29)27-15-9-13(8-7-11(15)2)18(28)25-10-21(22,23)24/h7-9,26H,5-6,10H2,1-4H3,(H,25,28)(H,27,29)
InChIKeyQQHZQMYGOPSDIE-UHFFFAOYSA-N
XLogP3.92
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55785342
3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55785183
3-[(2-amino-2-methylpentanoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119726148
methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 18105528
3-methyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55784735
methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 55834584
2,5-dimethyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 87025355
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-9-oxofluorene-2-carboxamide
CID 55785407
3-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 47064089
3-[(3-amino-3-phenylpropanoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119949954
3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55784548
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55972511

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate (CID 55971991) is methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate is CCCc1c(C(=O)Nc2cc(C(=O)NCC(F)(F)F)ccc2C)[nH]c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate?
The InChIKey is QQHZQMYGOPSDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-5-6-14-16(20(30)31-4)12(3)26-17(14)19(29)27-15-9-13(8-7-11(15)2)18(28)25-10-21(22,23)24/h7-9,26H,5-6,10H2,1-4H3,(H,25,28)(H,27,29).
What are the key properties of methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate?
methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate has a molecular weight of 439.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55971991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).