[6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol

C27H26Cl2F3N3O2 — CID 166989322

IUPAC[6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol
SMILESCc1nc(N2CCC3(CC2)Cc2ccc(OC(F)(F)F)cc2[C@H]3C)c(CO)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C27H26Cl2F3N3O2/c1-15-20-12-18(37-27(30,31)32)7-6-17(20)13-26(15)8-10-35(11-9-26)25-22(14-36)34-24(16(2)33-25)19-4-3-5-21(28)23(19)29/h3-7,12,15,36H,8-11,13-14H2,1-2H3/t15-/m1/s1
InChIKeyCYUXWZXKWTZFOJ-OAHLLOKOSA-N
MW552.42 g/mol
LogP7.10
Rot. Bonds4

About [6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol

[6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol (PubChem CID 166989322) has the molecular formula C27H26Cl2F3N3O2 and a molecular weight of 552.42 g/mol. Its IUPAC name is [6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol
PubChem CID166989322
Molecular FormulaC27H26Cl2F3N3O2
Molecular Weight552.42 g/mol
Exact Mass551.14
IUPAC Name[6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol
SMILESCc1nc(N2CCC3(CC2)Cc2ccc(OC(F)(F)F)cc2[C@H]3C)c(CO)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C27H26Cl2F3N3O2/c1-15-20-12-18(37-27(30,31)32)7-6-17(20)13-26(15)8-10-35(11-9-26)25-22(14-36)34-24(16(2)33-25)19-4-3-5-21(28)23(19)29/h3-7,12,15,36H,8-11,13-14H2,1-2H3/t15-/m1/s1
InChIKeyCYUXWZXKWTZFOJ-OAHLLOKOSA-N
XLogP7.10
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.42
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol?
The IUPAC name of [6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol (CID 166989322) is [6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol.
What is the SMILES notation for [6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol?
The canonical SMILES for [6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol is Cc1nc(N2CCC3(CC2)Cc2ccc(OC(F)(F)F)cc2[C@H]3C)c(CO)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of [6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol?
The InChIKey is CYUXWZXKWTZFOJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H26Cl2F3N3O2/c1-15-20-12-18(37-27(30,31)32)7-6-17(20)13-26(15)8-10-35(11-9-26)25-22(14-36)34-24(16(2)33-25)19-4-3-5-21(28)23(19)29/h3-7,12,15,36H,8-11,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of [6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol?
[6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol has a molecular weight of 552.42 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-dichlorophenyl)-5-methyl-3-[(1S)-1-methyl-6-(trifluoromethoxy)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol is sourced from PubChem (CID 166989322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).