(3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen

C76H95ClF5N9O7 — CID 158927958

IUPAC(3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen
SMILESCC(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1.CC(C)CCOc1ccc(C(=O)N2CCC3(CC2)NC(C)(C)Cn2cc(F)c(F)c23)cc1.CC(C)Oc1ccc(C(=O)N2CCC3(CC2)NCC(C)(C)n2c(C(F)(F)F)ccc23)cc1Cl.[H][H].[H][H]
InChIInChI=1S/C27H29N3O3.C25H33F2N3O2.C24H29ClF3N3O2.2H2/c1-20(31)24-12-13-25-27(28(2)18-19-30(24)25)14-16-29(17-15-27)26(32)21-8-10-23(11-9-21)33-22-6-4-3-5-7-22;1-17(2)9-14-32-19-7-5-18(6-8-19)23(31)29-12-10-25(11-13-29)22-21(27)20(26)15-30(22)16-24(3,4)28-25;1-15(2)33-18-6-5-16(13-17(18)25)21(32)30-11-9-23(10-12-30)19-7-8-20(24(26,27)28)31(19)22(3,4)14-29-23;;/h3-13H,14-19H2,1-2H3;5-8,15,17,28H,9-14,16H2,1-4H3;5-8,13,15,29H,9-12,14H2,1-4H3;2*1H
InChIKeyJIRJBZODFHVAEK-UHFFFAOYSA-N
MW1377.09 g/mol
LogP15.17
Rot. Bonds12

About (3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen

(3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen (PubChem CID 158927958) has the molecular formula C76H95ClF5N9O7 and a molecular weight of 1377.09 g/mol. Its IUPAC name is (3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen.

Molecular Properties

Compound Name(3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen
PubChem CID158927958
Molecular FormulaC76H95ClF5N9O7
Molecular Weight1377.09 g/mol
Exact Mass1375.70
IUPAC Name(3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen
SMILESCC(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1.CC(C)CCOc1ccc(C(=O)N2CCC3(CC2)NC(C)(C)Cn2cc(F)c(F)c23)cc1.CC(C)Oc1ccc(C(=O)N2CCC3(CC2)NCC(C)(C)n2c(C(F)(F)F)ccc23)cc1Cl.[H][H].[H][H]
InChIInChI=1S/C27H29N3O3.C25H33F2N3O2.C24H29ClF3N3O2.2H2/c1-20(31)24-12-13-25-27(28(2)18-19-30(24)25)14-16-29(17-15-27)26(32)21-8-10-23(11-9-21)33-22-6-4-3-5-7-22;1-17(2)9-14-32-19-7-5-18(6-8-19)23(31)29-12-10-25(11-13-29)22-21(27)20(26)15-30(22)16-24(3,4)28-25;1-15(2)33-18-6-5-16(13-17(18)25)21(32)30-11-9-23(10-12-30)19-7-8-20(24(26,27)28)31(19)22(3,4)14-29-23;;/h3-13H,14-19H2,1-2H3;5-8,15,17,28H,9-14,16H2,1-4H3;5-8,13,15,29H,9-12,14H2,1-4H3;2*1H
InChIKeyJIRJBZODFHVAEK-UHFFFAOYSA-N
XLogP15.17
TPSA147.78 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.09
LogP ≤ 515.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen?
The IUPAC name of (3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen (CID 158927958) is (3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen.
What is the SMILES notation for (3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen?
The canonical SMILES for (3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen is CC(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1.CC(C)CCOc1ccc(C(=O)N2CCC3(CC2)NC(C)(C)Cn2cc(F)c(F)c23)cc1.CC(C)Oc1ccc(C(=O)N2CCC3(CC2)NCC(C)(C)n2c(C(F)(F)F)ccc23)cc1Cl.[H][H].[H][H].
What is the InChIKey of (3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen?
The InChIKey is JIRJBZODFHVAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3.C25H33F2N3O2.C24H29ClF3N3O2.2H2/c1-20(31)24-12-13-25-27(28(2)18-19-30(24)25)14-16-29(17-15-27)26(32)21-8-10-23(11-9-21)33-22-6-4-3-5-7-22;1-17(2)9-14-32-19-7-5-18(6-8-19)23(31)29-12-10-25(11-13-29)22-21(27)20(26)15-30(22)16-24(3,4)28-25;1-15(2)33-18-6-5-16(13-17(18)25)21(32)30-11-9-23(10-12-30)19-7-8-20(24(26,27)28)31(19)22(3,4)14-29-23;;/h3-13H,14-19H2,1-2H3;5-8,15,17,28H,9-14,16H2,1-4H3;5-8,13,15,29H,9-12,14H2,1-4H3;2*1H.
What are the key properties of (3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen?
(3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen has a molecular weight of 1377.09 g/mol, XLogP of 15.17, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-propan-2-yloxyphenyl)-[4,4-dimethyl-6-(trifluoromethyl)spiro[2,3-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(7,8-difluoro-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-[4-(3-methylbutoxy)phenyl]methanone;1-[2-methyl-1'-(4-phenoxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 158927958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).