N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide

C25H25F3N4O3S — CID 70219772

IUPACN-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC2)c2ccccc2C[C@H]3NC(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C25H25F3N4O3S/c1-31-15-22(29-16-31)36(34,35)32-12-10-24(11-13-32)19-8-4-2-6-17(19)14-21(24)30-23(33)18-7-3-5-9-20(18)25(26,27)28/h2-9,15-16,21H,10-14H2,1H3,(H,30,33)/t21-/m1/s1
InChIKeyHMGNSDYMJYPMNO-OAQYLSRUSA-N
MW518.56 g/mol
LogP3.52
Rot. Bonds4

About N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide

N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 70219772) has the molecular formula C25H25F3N4O3S and a molecular weight of 518.56 g/mol. Its IUPAC name is N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID70219772
Molecular FormulaC25H25F3N4O3S
Molecular Weight518.56 g/mol
Exact Mass518.16
IUPAC NameN-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC2)c2ccccc2C[C@H]3NC(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C25H25F3N4O3S/c1-31-15-22(29-16-31)36(34,35)32-12-10-24(11-13-32)19-8-4-2-6-17(19)14-21(24)30-23(33)18-7-3-5-9-20(18)25(26,27)28/h2-9,15-16,21H,10-14H2,1H3,(H,30,33)/t21-/m1/s1
InChIKeyHMGNSDYMJYPMNO-OAQYLSRUSA-N
XLogP3.52
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide (CID 70219772) is N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide is Cn1cnc(S(=O)(=O)N2CCC3(CC2)c2ccccc2C[C@H]3NC(=O)c2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is HMGNSDYMJYPMNO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c1-31-15-22(29-16-31)36(34,35)32-12-10-24(11-13-32)19-8-4-2-6-17(19)14-21(24)30-23(33)18-7-3-5-9-20(18)25(26,27)28/h2-9,15-16,21H,10-14H2,1H3,(H,30,33)/t21-/m1/s1.
What are the key properties of N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide?
N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 518.56 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 70219772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).