5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine

C26H33F6N3O2 — CID 162621686

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine
SMILESCc1c(C(=O)O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1CC1CCCCC1.NN1CCCCC1
InChIInChI=1S/C21H21F6NO2.C5H12N2/c1-12-17(19(29)30)10-18(28(12)11-13-5-3-2-4-6-13)14-7-15(20(22,23)24)9-16(8-14)21(25,26)27;6-7-4-2-1-3-5-7/h7-10,13H,2-6,11H2,1H3,(H,29,30);1-6H2
InChIKeyJXFIMJPJXGQCKQ-UHFFFAOYSA-N
MW533.56 g/mol
LogP7.13
Rot. Bonds4

About 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine

5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine (PubChem CID 162621686) has the molecular formula C26H33F6N3O2 and a molecular weight of 533.56 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine
PubChem CID162621686
Molecular FormulaC26H33F6N3O2
Molecular Weight533.56 g/mol
Exact Mass533.25
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine
SMILESCc1c(C(=O)O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1CC1CCCCC1.NN1CCCCC1
InChIInChI=1S/C21H21F6NO2.C5H12N2/c1-12-17(19(29)30)10-18(28(12)11-13-5-3-2-4-6-13)14-7-15(20(22,23)24)9-16(8-14)21(25,26)27;6-7-4-2-1-3-5-7/h7-10,13H,2-6,11H2,1H3,(H,29,30);1-6H2
InChIKeyJXFIMJPJXGQCKQ-UHFFFAOYSA-N
XLogP7.13
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine (CID 162621686) is 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine is Cc1c(C(=O)O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1CC1CCCCC1.NN1CCCCC1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine?
The InChIKey is JXFIMJPJXGQCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6NO2.C5H12N2/c1-12-17(19(29)30)10-18(28(12)11-13-5-3-2-4-6-13)14-7-15(20(22,23)24)9-16(8-14)21(25,26)27;6-7-4-2-1-3-5-7/h7-10,13H,2-6,11H2,1H3,(H,29,30);1-6H2.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine?
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine has a molecular weight of 533.56 g/mol, XLogP of 7.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine is sourced from PubChem (CID 162621686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).