[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

C24H30F3N3O3 — CID 59053791

IUPAC[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
SMILESCC[C@@H](C)Oc1ccc(C(=O)N2CCC3(CC2)NCCn2c(C(F)(F)F)ccc23)cc1OC
InChIInChI=1S/C24H30F3N3O3/c1-4-16(2)33-18-6-5-17(15-19(18)32-3)22(31)29-12-9-23(10-13-29)20-7-8-21(24(25,26)27)30(20)14-11-28-23/h5-8,15-16,28H,4,9-14H2,1-3H3/t16-/m1/s1
InChIKeyMNKURRUIRKSUIZ-MRXNPFEDSA-N
MW465.52 g/mol
LogP4.43
Rot. Bonds5

About [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

[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 (PubChem CID 59053791) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59053791
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Name[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
SMILESCC[C@@H](C)Oc1ccc(C(=O)N2CCC3(CC2)NCCn2c(C(F)(F)F)ccc23)cc1OC
InChIInChI=1S/C24H30F3N3O3/c1-4-16(2)33-18-6-5-17(15-19(18)32-3)22(31)29-12-9-23(10-13-29)20-7-8-21(24(25,26)27)30(20)14-11-28-23/h5-8,15-16,28H,4,9-14H2,1-3H3/t16-/m1/s1
InChIKeyMNKURRUIRKSUIZ-MRXNPFEDSA-N
XLogP4.43
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-methyl-4-propan-2-yloxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
CID 159557086
(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
(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
[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
(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
(3-fluoro-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 158706049
[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
3,9-diazaspiro[5.5]undecan-3-yl-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 119047693
(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
[(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
2,2,2-trifluoro-1-[1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
CID 88859093

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC[C@@H](C)Oc1ccc(C(=O)N2CCC3(CC2)NCCn2c(C(F)(F)F)ccc23)cc1OC.
What is the InChIKey of [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?
The InChIKey is MNKURRUIRKSUIZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H30F3N3O3/c1-4-16(2)33-18-6-5-17(15-19(18)32-3)22(31)29-12-9-23(10-13-29)20-7-8-21(24(25,26)27)30(20)14-11-28-23/h5-8,15-16,28H,4,9-14H2,1-3H3/t16-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 465.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59053791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).