1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile

C25H29F3N4O3 — CID 59053852

IUPAC1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile
SMILESCOc1cc(C(=O)N2CCC3(CC2)c2c(C#N)cc(C(F)(F)F)n2CCN3C)ccc1OC(C)C
InChIInChI=1S/C25H29F3N4O3/c1-16(2)35-19-6-5-17(13-20(19)34-4)23(33)31-9-7-24(8-10-31)22-18(15-29)14-21(25(26,27)28)32(22)12-11-30(24)3/h5-6,13-14,16H,7-12H2,1-4H3
InChIKeyCXMCHPBYDIEBOH-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.25
Rot. Bonds4

About 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile

1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile (PubChem CID 59053852) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile.

Molecular Properties

Compound Name1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile
PubChem CID59053852
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile
SMILESCOc1cc(C(=O)N2CCC3(CC2)c2c(C#N)cc(C(F)(F)F)n2CCN3C)ccc1OC(C)C
InChIInChI=1S/C25H29F3N4O3/c1-16(2)35-19-6-5-17(13-20(19)34-4)23(33)31-9-7-24(8-10-31)22-18(15-29)14-21(25(26,27)28)32(22)12-11-30(24)3/h5-6,13-14,16H,7-12H2,1-4H3
InChIKeyCXMCHPBYDIEBOH-UHFFFAOYSA-N
XLogP4.25
TPSA70.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile?
The IUPAC name of 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile (CID 59053852) is 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile.
What is the SMILES notation for 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile?
The canonical SMILES for 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile is COc1cc(C(=O)N2CCC3(CC2)c2c(C#N)cc(C(F)(F)F)n2CCN3C)ccc1OC(C)C.
What is the InChIKey of 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile?
The InChIKey is CXMCHPBYDIEBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-16(2)35-19-6-5-17(13-20(19)34-4)23(33)31-9-7-24(8-10-31)22-18(15-29)14-21(25(26,27)28)32(22)12-11-30(24)3/h5-6,13-14,16H,7-12H2,1-4H3.
What are the key properties of 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile?
1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile has a molecular weight of 490.53 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-8-carbonitrile is sourced from PubChem (CID 59053852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).