methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate

C23H27F3N2O4 — CID 42666738

IUPACmethyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate
SMILESCCCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H27F3N2O4/c1-6-12-27(21(30)16-8-10-17(11-9-16)23(24,25)26)13-18(29)19-14(3)20(22(31)32-5)28(7-2)15(19)4/h8-11H,6-7,12-13H2,1-5H3
InChIKeyQTVAQIUUKBCUFU-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.67
Rot. Bonds8

About methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate

methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate (PubChem CID 42666738) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate
PubChem CID42666738
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Namemethyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate
SMILESCCCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H27F3N2O4/c1-6-12-27(21(30)16-8-10-17(11-9-16)23(24,25)26)13-18(29)19-14(3)20(22(31)32-5)28(7-2)15(19)4/h8-11H,6-7,12-13H2,1-5H3
InChIKeyQTVAQIUUKBCUFU-UHFFFAOYSA-N
XLogP4.67
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677784
methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42666732
methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130479
methyl 1-ethyl-4-[2-[ethyl-(3-fluorobenzoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677730
methyl 1-ethyl-4-[2-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42800357
methyl 4-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677909
methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42666724
ethyl 4-[2-[3-ethoxypropyl-(4-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672797
methyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677690
methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675911
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674301
methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677753

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate (CID 42666738) is methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate is CCCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate?
The InChIKey is QTVAQIUUKBCUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-6-12-27(21(30)16-8-10-17(11-9-16)23(24,25)26)13-18(29)19-14(3)20(22(31)32-5)28(7-2)15(19)4/h8-11H,6-7,12-13H2,1-5H3.
What are the key properties of methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate?
methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42666738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).