1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C34H33F3N4O4 — CID 130199941

IUPAC1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)CO)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)c3)c21
InChIInChI=1S/C34H33F3N4O4/c1-20-16-23(21-12-14-40(15-13-21)30(43)19-42)9-10-28(20)39-29-11-8-22-4-3-7-26(31(22)29)24-5-2-6-25(17-24)41-32(34(35,36)37)27(18-38-41)33(44)45/h2-7,9-10,16-18,21,29,39,42H,8,11-15,19H2,1H3,(H,44,45)
InChIKeyXJVNROFUZICFMD-UHFFFAOYSA-N
MW618.66 g/mol
LogP6.36
Rot. Bonds7

About 1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 130199941) has the molecular formula C34H33F3N4O4 and a molecular weight of 618.66 g/mol. Its IUPAC name is 1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID130199941
Molecular FormulaC34H33F3N4O4
Molecular Weight618.66 g/mol
Exact Mass618.25
IUPAC Name1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)CO)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)c3)c21
InChIInChI=1S/C34H33F3N4O4/c1-20-16-23(21-12-14-40(15-13-21)30(43)19-42)9-10-28(20)39-29-11-8-22-4-3-7-26(31(22)29)24-5-2-6-25(17-24)41-32(34(35,36)37)27(18-38-41)33(44)45/h2-7,9-10,16-18,21,29,39,42H,8,11-15,19H2,1H3,(H,44,45)
InChIKeyXJVNROFUZICFMD-UHFFFAOYSA-N
XLogP6.36
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 130199941) is 1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(C(=O)CO)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)c3)c21.
What is the InChIKey of 1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is XJVNROFUZICFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O4/c1-20-16-23(21-12-14-40(15-13-21)30(43)19-42)9-10-28(20)39-29-11-8-22-4-3-7-26(31(22)29)24-5-2-6-25(17-24)41-32(34(35,36)37)27(18-38-41)33(44)45/h2-7,9-10,16-18,21,29,39,42H,8,11-15,19H2,1H3,(H,44,45).
What are the key properties of 1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 618.66 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130199941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).