1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine]

C24H21F3N2O4S — CID 71233565

IUPAC1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine]
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1ccccn1)c1ccccc12
InChIInChI=1S/C24H21F3N2O4S/c25-24(26,27)32-17-8-10-18(11-9-17)34(30,31)29-15-12-23(13-16-29)20-6-2-1-5-19(20)22(33-23)21-7-3-4-14-28-21/h1-11,14,22H,12-13,15-16H2
InChIKeyYGAVTHWMISOALA-UHFFFAOYSA-N
MW490.50 g/mol
LogP4.78
Rot. Bonds4

About 1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine]

1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 71233565) has the molecular formula C24H21F3N2O4S and a molecular weight of 490.50 g/mol. Its IUPAC name is 1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID71233565
Molecular FormulaC24H21F3N2O4S
Molecular Weight490.50 g/mol
Exact Mass490.12
IUPAC Name1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine]
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1ccccn1)c1ccccc12
InChIInChI=1S/C24H21F3N2O4S/c25-24(26,27)32-17-8-10-18(11-9-17)34(30,31)29-15-12-23(13-16-29)20-6-2-1-5-19(20)22(33-23)21-7-3-4-14-28-21/h1-11,14,22H,12-13,15-16H2
InChIKeyYGAVTHWMISOALA-UHFFFAOYSA-N
XLogP4.78
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine] (CID 71233565) is 1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine] is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1ccccn1)c1ccccc12.
What is the InChIKey of 1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is YGAVTHWMISOALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4S/c25-24(26,27)32-17-8-10-18(11-9-17)34(30,31)29-15-12-23(13-16-29)20-6-2-1-5-19(20)22(33-23)21-7-3-4-14-28-21/h1-11,14,22H,12-13,15-16H2.
What are the key properties of 1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine]?
1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 490.50 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 71233565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).