1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid

C21H25F3N2O4 — CID 69233855

IUPAC1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cn(C)c1-c1ccc(OCCCN2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C21H25F3N2O4/c1-14-17(20(27)28)13-25(2)19(14)16-5-4-15(12-18(16)21(22,23)24)30-9-3-6-26-7-10-29-11-8-26/h4-5,12-13H,3,6-11H2,1-2H3,(H,27,28)
InChIKeyIGIKWAWANFSJJK-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.82
Rot. Bonds7

About 1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid

1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid (PubChem CID 69233855) has the molecular formula C21H25F3N2O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
PubChem CID69233855
Molecular FormulaC21H25F3N2O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cn(C)c1-c1ccc(OCCCN2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C21H25F3N2O4/c1-14-17(20(27)28)13-25(2)19(14)16-5-4-15(12-18(16)21(22,23)24)30-9-3-6-26-7-10-29-11-8-26/h4-5,12-13H,3,6-11H2,1-2H3,(H,27,28)
InChIKeyIGIKWAWANFSJJK-UHFFFAOYSA-N
XLogP3.82
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25014776
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 25015279
4-[3-(4-bromophenoxy)propyl]morpholine;oxalic acid
CID 2843796
2-[4-(3-morpholin-4-ylpropoxy)phenyl]acetic acid
CID 22241707
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
(E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride
CID 71812184
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
[4-(3-morpholin-4-ylpropoxy)phenyl]boronic acid
CID 67361956
4-[4-(3-morpholin-4-ylpropoxy)phenyl]oxane-4-carboxylic acid;hydrochloride
CID 68577604

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid (CID 69233855) is 1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)cn(C)c1-c1ccc(OCCCN2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of 1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The InChIKey is IGIKWAWANFSJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4/c1-14-17(20(27)28)13-25(2)19(14)16-5-4-15(12-18(16)21(22,23)24)30-9-3-6-26-7-10-29-11-8-26/h4-5,12-13H,3,6-11H2,1-2H3,(H,27,28).
What are the key properties of 1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid has a molecular weight of 426.44 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-[4-(3-morpholin-4-ylpropoxy)-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 69233855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).