(1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid

C22H24F3N3O4S — CID 69065891

IUPAC(1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCC1CN(c2ccc(C(F)(F)F)cn2)CC(C)N1S(=O)(=O)[C@@H]1c2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C22H24F3N3O4S/c1-13-11-27(19-8-7-16(10-26-19)22(23,24)25)12-14(2)28(13)33(31,32)20-17-6-4-3-5-15(17)9-18(20)21(29)30/h3-8,10,13-14,18,20H,9,11-12H2,1-2H3,(H,29,30)/t13?,14?,18-,20+/m0/s1
InChIKeyXJEIRCFGQLUISP-AGZDIEPXSA-N
MW483.51 g/mol
LogP3.33
Rot. Bonds4

About (1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid

(1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 69065891) has the molecular formula C22H24F3N3O4S and a molecular weight of 483.51 g/mol. Its IUPAC name is (1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID69065891
Molecular FormulaC22H24F3N3O4S
Molecular Weight483.51 g/mol
Exact Mass483.14
IUPAC Name(1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCC1CN(c2ccc(C(F)(F)F)cn2)CC(C)N1S(=O)(=O)[C@@H]1c2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C22H24F3N3O4S/c1-13-11-27(19-8-7-16(10-26-19)22(23,24)25)12-14(2)28(13)33(31,32)20-17-6-4-3-5-15(17)9-18(20)21(29)30/h3-8,10,13-14,18,20H,9,11-12H2,1-2H3,(H,29,30)/t13?,14?,18-,20+/m0/s1
InChIKeyXJEIRCFGQLUISP-AGZDIEPXSA-N
XLogP3.33
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of (1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid (CID 69065891) is (1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for (1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for (1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid is CC1CN(c2ccc(C(F)(F)F)cn2)CC(C)N1S(=O)(=O)[C@@H]1c2ccccc2C[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is XJEIRCFGQLUISP-AGZDIEPXSA-N. The full InChI is InChI=1S/C22H24F3N3O4S/c1-13-11-27(19-8-7-16(10-26-19)22(23,24)25)12-14(2)28(13)33(31,32)20-17-6-4-3-5-15(17)9-18(20)21(29)30/h3-8,10,13-14,18,20H,9,11-12H2,1-2H3,(H,29,30)/t13?,14?,18-,20+/m0/s1.
What are the key properties of (1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
(1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 483.51 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 69065891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).