1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine]

C26H24F3N5O2S — CID 56602863

IUPAC1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine]
SMILESCS(=O)(=O)N1CC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)c2ccccc21
InChIInChI=1S/C26H24F3N5O2S/c1-37(35,36)34-16-25(19-4-2-3-5-22(19)34)10-12-33(13-11-25)23-9-6-17(15-30-23)24-31-20-8-7-18(26(27,28)29)14-21(20)32-24/h2-9,14-15H,10-13,16H2,1H3,(H,31,32)
InChIKeySYSATCXGWFAQTN-UHFFFAOYSA-N
MW527.57 g/mol
LogP4.96
Rot. Bonds3

About 1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine]

1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine] (PubChem CID 56602863) has the molecular formula C26H24F3N5O2S and a molecular weight of 527.57 g/mol. Its IUPAC name is 1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine].

Molecular Properties

Compound Name1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine]
PubChem CID56602863
Molecular FormulaC26H24F3N5O2S
Molecular Weight527.57 g/mol
Exact Mass527.16
IUPAC Name1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine]
SMILESCS(=O)(=O)N1CC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)c2ccccc21
InChIInChI=1S/C26H24F3N5O2S/c1-37(35,36)34-16-25(19-4-2-3-5-22(19)34)10-12-33(13-11-25)23-9-6-17(15-30-23)24-31-20-8-7-18(26(27,28)29)14-21(20)32-24/h2-9,14-15H,10-13,16H2,1H3,(H,31,32)
InChIKeySYSATCXGWFAQTN-UHFFFAOYSA-N
XLogP4.96
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine]?
The IUPAC name of 1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine] (CID 56602863) is 1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine].
What is the SMILES notation for 1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine]?
The canonical SMILES for 1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine] is CS(=O)(=O)N1CC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)c2ccccc21.
What is the InChIKey of 1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine]?
The InChIKey is SYSATCXGWFAQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2S/c1-37(35,36)34-16-25(19-4-2-3-5-22(19)34)10-12-33(13-11-25)23-9-6-17(15-30-23)24-31-20-8-7-18(26(27,28)29)14-21(20)32-24/h2-9,14-15H,10-13,16H2,1H3,(H,31,32).
What are the key properties of 1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine]?
1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine] has a molecular weight of 527.57 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2H-indole-3,4'-piperidine] is sourced from PubChem (CID 56602863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).