ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H22F6N2O4 — CID 46130568

IUPACethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC2)c1C
InChIInChI=1S/C23H22F6N2O4/c1-4-35-21(34)19-11(2)18(12(3)30-19)17(32)10-31(16-5-6-16)20(33)13-7-14(22(24,25)26)9-15(8-13)23(27,28)29/h7-9,16,30H,4-6,10H2,1-3H3
InChIKeyXELQHUUGEUCVGD-UHFFFAOYSA-N
MW504.43 g/mol
LogP5.33
Rot. Bonds7

About ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 46130568) has the molecular formula C23H22F6N2O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID46130568
Molecular FormulaC23H22F6N2O4
Molecular Weight504.43 g/mol
Exact Mass504.15
IUPAC Nameethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC2)c1C
InChIInChI=1S/C23H22F6N2O4/c1-4-35-21(34)19-11(2)18(12(3)30-19)17(32)10-31(16-5-6-16)20(33)13-7-14(22(24,25)26)9-15(8-13)23(27,28)29/h7-9,16,30H,4-6,10H2,1-3H3
InChIKeyXELQHUUGEUCVGD-UHFFFAOYSA-N
XLogP5.33
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-[cyclopropyl(ethylcarbamoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671153
ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671151
ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666784
ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46130703
ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42673800
ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671271
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 3,5-dimethyl-4-[2-[methyl(2-methylpropanoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42673003
4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46791254
ethyl 4-[2-(cyclobutanecarbonyloxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16595795
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666842
ethyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42800329

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 46130568) is ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC2)c1C.
What is the InChIKey of ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XELQHUUGEUCVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O4/c1-4-35-21(34)19-11(2)18(12(3)30-19)17(32)10-31(16-5-6-16)20(33)13-7-14(22(24,25)26)9-15(8-13)23(27,28)29/h7-9,16,30H,4-6,10H2,1-3H3.
What are the key properties of ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 504.43 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 46130568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).