3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid

C20H26F3N3O4 — CID 166516978

IUPAC3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid
SMILESCOc1ccc(CCNCC(C)(OCCNc2cc[nH]c2C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C20H26F3N3O4/c1-19(20(21,22)23,13-24-9-7-14-3-5-15(29-2)6-4-14)30-12-11-25-16-8-10-26-17(16)18(27)28/h3-6,8,10,24-26H,7,9,11-13H2,1-2H3,(H,27,28)
InChIKeyYYLVTUPXNPPUKH-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.30
Rot. Bonds12

About 3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid

3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid (PubChem CID 166516978) has the molecular formula C20H26F3N3O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid
PubChem CID166516978
Molecular FormulaC20H26F3N3O4
Molecular Weight429.44 g/mol
Exact Mass429.19
IUPAC Name3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid
SMILESCOc1ccc(CCNCC(C)(OCCNc2cc[nH]c2C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C20H26F3N3O4/c1-19(20(21,22)23,13-24-9-7-14-3-5-15(29-2)6-4-14)30-12-11-25-16-8-10-26-17(16)18(27)28/h3-6,8,10,24-26H,7,9,11-13H2,1-2H3,(H,27,28)
InChIKeyYYLVTUPXNPPUKH-UHFFFAOYSA-N
XLogP3.30
TPSA95.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US10174026, Example 68
CID 117637384
US10183009, Example 79
CID 132166149
ethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
CID 135008315
ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
CID 135008316
Ethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanamido)-1H-pyrrole-2-carboxylate
CID 46102242
5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 10408485
Ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
CID 10829042
3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid
CID 54372730
ethyl 3-{[(4-fluorophenyl)acetyl]amino}-1H-pyrrole-2-carboxylate
CID 67052946
ethyl 3-[(2-fluorophenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068486
Ethyl 3-[[2-(3-fluorophenyl)acetyl]amino]-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 68007627
Ethyl 3-[[2-(2-fluorophenyl)acetyl]amino]-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 68008588

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid (CID 166516978) is 3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid is COc1ccc(CCNCC(C)(OCCNc2cc[nH]c2C(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid?
The InChIKey is YYLVTUPXNPPUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O4/c1-19(20(21,22)23,13-24-9-7-14-3-5-15(29-2)6-4-14)30-12-11-25-16-8-10-26-17(16)18(27)28/h3-6,8,10,24-26H,7,9,11-13H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid?
3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid has a molecular weight of 429.44 g/mol, XLogP of 3.30, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 166516978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).