1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen

C93H116F12N12O11S2 — CID 158190926

IUPAC1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2C[C@H](C)N3C)cc1.CN1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(CC(C)(C)O)cc1)CC2.COc1ccc(C(=O)N2CCC3(CC2)NCCn2c(C(F)(F)F)ccc23)cc1.Cc1cc(S(=O)(=O)C(C)C)ccc1C(=O)N1CCC2(CC1)c1ccc(C(F)(F)F)n1CCN2C.[H][H].[H][H]
InChIInChI=1S/C25H30F3N3O4S.C24H30F3N3O3S.C24H30F3N3O2.C20H22F3N3O2.2H2/c1-16(2)36(34,35)19-7-5-18(6-8-19)23(33)30-13-11-24(12-14-30)21-10-9-20(22(32)25(26,27)28)31(21)15-17(3)29(24)4;1-16(2)34(32,33)18-5-6-19(17(3)15-18)22(31)29-11-9-23(10-12-29)20-7-8-21(24(25,26)27)30(20)14-13-28(23)4;1-22(2,32)16-17-4-6-18(7-5-17)21(31)29-12-10-23(11-13-29)19-8-9-20(24(25,26)27)30(19)15-14-28(23)3;1-28-15-4-2-14(3-5-15)18(27)25-11-8-19(9-12-25)16-6-7-17(20(21,22)23)26(16)13-10-24-19;;/h5-10,16-17H,11-15H2,1-4H3;5-8,15-16H,9-14H2,1-4H3;4-9,32H,10-16H2,1-3H3;2-7,24H,8-13H2,1H3;2*1H/t17-;;;;;/m0...../s1
InChIKeyFZSXFTIEYDLGKD-VCPBINOTSA-N
MW1870.13 g/mol
LogP15.59
Rot. Bonds12

About 1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen

1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen (PubChem CID 158190926) has the molecular formula C93H116F12N12O11S2 and a molecular weight of 1870.13 g/mol. Its IUPAC name is 1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen.

Molecular Properties

Compound Name1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
PubChem CID158190926
Molecular FormulaC93H116F12N12O11S2
Molecular Weight1870.13 g/mol
Exact Mass1868.81
IUPAC Name1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2C[C@H](C)N3C)cc1.CN1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(CC(C)(C)O)cc1)CC2.COc1ccc(C(=O)N2CCC3(CC2)NCCn2c(C(F)(F)F)ccc23)cc1.Cc1cc(S(=O)(=O)C(C)C)ccc1C(=O)N1CCC2(CC1)c1ccc(C(F)(F)F)n1CCN2C.[H][H].[H][H]
InChIInChI=1S/C25H30F3N3O4S.C24H30F3N3O3S.C24H30F3N3O2.C20H22F3N3O2.2H2/c1-16(2)36(34,35)19-7-5-18(6-8-19)23(33)30-13-11-24(12-14-30)21-10-9-20(22(32)25(26,27)28)31(21)15-17(3)29(24)4;1-16(2)34(32,33)18-5-6-19(17(3)15-18)22(31)29-11-9-23(10-12-29)20-7-8-21(24(25,26)27)30(20)14-13-28(23)4;1-22(2,32)16-17-4-6-18(7-5-17)21(31)29-12-10-23(11-13-29)19-8-9-20(24(25,26)27)30(19)15-14-28(23)3;1-28-15-4-2-14(3-5-15)18(27)25-11-8-19(9-12-25)16-6-7-17(20(21,22)23)26(16)13-10-24-19;;/h5-10,16-17H,11-15H2,1-4H3;5-8,15-16H,9-14H2,1-4H3;4-9,32H,10-16H2,1-3H3;2-7,24H,8-13H2,1H3;2*1H/t17-;;;;;/m0...../s1
InChIKeyFZSXFTIEYDLGKD-VCPBINOTSA-N
XLogP15.59
TPSA237.52 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001870.13
LogP ≤ 515.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?
The IUPAC name of 1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen (CID 158190926) is 1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen.
What is the SMILES notation for 1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?
The canonical SMILES for 1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2C[C@H](C)N3C)cc1.CN1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(CC(C)(C)O)cc1)CC2.COc1ccc(C(=O)N2CCC3(CC2)NCCn2c(C(F)(F)F)ccc23)cc1.Cc1cc(S(=O)(=O)C(C)C)ccc1C(=O)N1CCC2(CC1)c1ccc(C(F)(F)F)n1CCN2C.[H][H].[H][H].
What is the InChIKey of 1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?
The InChIKey is FZSXFTIEYDLGKD-VCPBINOTSA-N. The full InChI is InChI=1S/C25H30F3N3O4S.C24H30F3N3O3S.C24H30F3N3O2.C20H22F3N3O2.2H2/c1-16(2)36(34,35)19-7-5-18(6-8-19)23(33)30-13-11-24(12-14-30)21-10-9-20(22(32)25(26,27)28)31(21)15-17(3)29(24)4;1-16(2)34(32,33)18-5-6-19(17(3)15-18)22(31)29-11-9-23(10-12-29)20-7-8-21(24(25,26)27)30(20)14-13-28(23)4;1-22(2,32)16-17-4-6-18(7-5-17)21(31)29-12-10-23(11-13-29)19-8-9-20(24(25,26)27)30(19)15-14-28(23)3;1-28-15-4-2-14(3-5-15)18(27)25-11-8-19(9-12-25)16-6-7-17(20(21,22)23)26(16)13-10-24-19;;/h5-10,16-17H,11-15H2,1-4H3;5-8,15-16H,9-14H2,1-4H3;4-9,32H,10-16H2,1-3H3;2-7,24H,8-13H2,1H3;2*1H/t17-;;;;;/m0...../s1.
What are the key properties of 1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?
1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen has a molecular weight of 1870.13 g/mol, XLogP of 15.59, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2,3-dimethyl-1'-(4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(4-methoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(2-methyl-4-propan-2-ylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen is sourced from PubChem (CID 158190926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).