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

C20H22F3N3O4 — CID 55785342

IUPACmethyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)Nc2cc(C(=O)NCC(F)(F)F)ccc2C)c(C)c1C(=O)OC
InChIInChI=1S/C20H22F3N3O4/c1-5-13-15(19(29)30-4)11(3)16(25-13)18(28)26-14-8-12(7-6-10(14)2)17(27)24-9-20(21,22)23/h6-8,25H,5,9H2,1-4H3,(H,24,27)(H,26,28)
InChIKeySZAQMQBSPMLFRT-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.52
Rot. Bonds6

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

methyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 55785342) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is methyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID55785342
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Namemethyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)Nc2cc(C(=O)NCC(F)(F)F)ccc2C)c(C)c1C(=O)OC
InChIInChI=1S/C20H22F3N3O4/c1-5-13-15(19(29)30-4)11(3)16(25-13)18(28)26-14-8-12(7-6-10(14)2)17(27)24-9-20(21,22)23/h6-8,25H,5,9H2,1-4H3,(H,24,27)(H,26,28)
InChIKeySZAQMQBSPMLFRT-UHFFFAOYSA-N
XLogP3.52
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 55971991
3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55785183
methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 18105528
2,5-dimethyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 87025355
methyl 2-ethyl-5-(ethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 47123246
3-methyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55784735
3-[(2-amino-2-methylpentanoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119726148
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-9-oxofluorene-2-carboxamide
CID 55785407
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
methyl 2-ethyl-5-[[3-[(2-fluorophenyl)sulfamoyl]-4-methylphenyl]carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31474833
3-[(3-amino-3-phenylpropanoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119949954
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-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 55785342) is methyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)Nc2cc(C(=O)NCC(F)(F)F)ccc2C)c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is SZAQMQBSPMLFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-5-13-15(19(29)30-4)11(3)16(25-13)18(28)26-14-8-12(7-6-10(14)2)17(27)24-9-20(21,22)23/h6-8,25H,5,9H2,1-4H3,(H,24,27)(H,26,28).
What are the key properties of methyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 425.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55785342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).