6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one

C25H30F3N3O2 — CID 143187935

IUPAC6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one
SMILESCC1=C2C(=O)N(Cc3ccc(OC(F)(F)F)cc3)CC2CCC(N2CCN3CCCC3C2)=C1
InChIInChI=1S/C25H30F3N3O2/c1-17-13-20(30-12-11-29-10-2-3-21(29)16-30)7-6-19-15-31(24(32)23(17)19)14-18-4-8-22(9-5-18)33-25(26,27)28/h4-5,8-9,13,19,21H,2-3,6-7,10-12,14-16H2,1H3
InChIKeyUUKQYEODOGDNGH-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.32
Rot. Bonds4

About 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one

6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one (PubChem CID 143187935) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one.

Molecular Properties

Compound Name6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one
PubChem CID143187935
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one
SMILESCC1=C2C(=O)N(Cc3ccc(OC(F)(F)F)cc3)CC2CCC(N2CCN3CCCC3C2)=C1
InChIInChI=1S/C25H30F3N3O2/c1-17-13-20(30-12-11-29-10-2-3-21(29)16-30)7-6-19-15-31(24(32)23(17)19)14-18-4-8-22(9-5-18)33-25(26,27)28/h4-5,8-9,13,19,21H,2-3,6-7,10-12,14-16H2,1H3
InChIKeyUUKQYEODOGDNGH-UHFFFAOYSA-N
XLogP4.32
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one with MolForge

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Related Compounds

5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90771213
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one
CID 11583307
(3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 143188086
3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79924076
3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
CID 63608349
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570
(3S)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-ol
CID 26458695
2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 67953462
2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid
CID 61372500
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one
CID 70328830
N,N-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 86869704
7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 70327949

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one?
The IUPAC name of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one (CID 143187935) is 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one.
What is the SMILES notation for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one?
The canonical SMILES for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one is CC1=C2C(=O)N(Cc3ccc(OC(F)(F)F)cc3)CC2CCC(N2CCN3CCCC3C2)=C1.
What is the InChIKey of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one?
The InChIKey is UUKQYEODOGDNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c1-17-13-20(30-12-11-29-10-2-3-21(29)16-30)7-6-19-15-31(24(32)23(17)19)14-18-4-8-22(9-5-18)33-25(26,27)28/h4-5,8-9,13,19,21H,2-3,6-7,10-12,14-16H2,1H3.
What are the key properties of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one?
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one has a molecular weight of 461.53 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one is sourced from PubChem (CID 143187935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).