(4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone

C25H31F4N3O3 — CID 77460314

IUPAC(4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
SMILESCCC(C)Oc1ccc(C(=O)N2CCC3(CC2)c2c(F)cc(C(F)(F)F)n2CCN3C)cc1OC
InChIInChI=1S/C25H31F4N3O3/c1-5-16(2)35-19-7-6-17(14-20(19)34-4)23(33)31-10-8-24(9-11-31)22-18(26)15-21(25(27,28)29)32(22)13-12-30(24)3/h6-7,14-16H,5,8-13H2,1-4H3
InChIKeyRJHVBKFDQAADPP-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.91
Rot. Bonds5

About (4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone

(4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone (PubChem CID 77460314) has the molecular formula C25H31F4N3O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is (4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
PubChem CID77460314
Molecular FormulaC25H31F4N3O3
Molecular Weight497.53 g/mol
Exact Mass497.23
IUPAC Name(4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
SMILESCCC(C)Oc1ccc(C(=O)N2CCC3(CC2)c2c(F)cc(C(F)(F)F)n2CCN3C)cc1OC
InChIInChI=1S/C25H31F4N3O3/c1-5-16(2)35-19-7-6-17(14-20(19)34-4)23(33)31-10-8-24(9-11-31)22-18(26)15-21(25(27,28)29)32(22)13-12-30(24)3/h6-7,14-16H,5,8-13H2,1-4H3
InChIKeyRJHVBKFDQAADPP-UHFFFAOYSA-N
XLogP4.91
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[8-chloro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 59053907
[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 88859102
[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
CID 59053791
[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone;1-[1'-(4-methoxy-3-phenylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
CID 159143575
[2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 59054102
[(2'R)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 118188295
(3-methoxy-4-propan-2-yloxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
CID 59053851
(3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone
CID 162544223
[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[(1R,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[(3S)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
CID 159886554
(3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone
CID 129159908
(3-methoxy-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
CID 159384303
3,9-diazaspiro[5.5]undecan-3-yl-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 119047693

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone (CID 77460314) is (4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone is CCC(C)Oc1ccc(C(=O)N2CCC3(CC2)c2c(F)cc(C(F)(F)F)n2CCN3C)cc1OC.
What is the InChIKey of (4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
The InChIKey is RJHVBKFDQAADPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N3O3/c1-5-16(2)35-19-7-6-17(14-20(19)34-4)23(33)31-10-8-24(9-11-31)22-18(26)15-21(25(27,28)29)32(22)13-12-30(24)3/h6-7,14-16H,5,8-13H2,1-4H3.
What are the key properties of (4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
(4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone has a molecular weight of 497.53 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-yloxy-3-methoxyphenyl)-[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 77460314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).