3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one

C24H28F3N3O2 — CID 167621097

IUPAC3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC2=C(C1)C(C(=O)N1CCC(c3ccccc3C(F)(F)F)CC1)=NC2
InChIInChI=1S/C24H28F3N3O2/c1-15(2)11-21(31)30-13-17-12-28-22(19(17)14-30)23(32)29-9-7-16(8-10-29)18-5-3-4-6-20(18)24(25,26)27/h3-6,15-16H,7-14H2,1-2H3
InChIKeyMLFBAYSUOKUMEL-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.05
Rot. Bonds4

About 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one

3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one (PubChem CID 167621097) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
PubChem CID167621097
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC2=C(C1)C(C(=O)N1CCC(c3ccccc3C(F)(F)F)CC1)=NC2
InChIInChI=1S/C24H28F3N3O2/c1-15(2)11-21(31)30-13-17-12-28-22(19(17)14-30)23(32)29-9-7-16(8-10-29)18-5-3-4-6-20(18)24(25,26)27/h3-6,15-16H,7-14H2,1-2H3
InChIKeyMLFBAYSUOKUMEL-UHFFFAOYSA-N
XLogP4.05
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-1-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 167551776
(5-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 167558068
1-[1-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 167609668
[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 167637385
3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-5-yl]propan-1-one
CID 167624253
(5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 167707012
2,2-dimethyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-5-yl]propan-1-one
CID 167677960
(5-ethylsulfonyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 167592387
[5-(2-methoxyethyl)-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 167613676
3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one
CID 137455812
1-[1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 167649625
[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 167702571

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one (CID 167621097) is 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one is CC(C)CC(=O)N1CC2=C(C1)C(C(=O)N1CCC(c3ccccc3C(F)(F)F)CC1)=NC2.
What is the InChIKey of 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one?
The InChIKey is MLFBAYSUOKUMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-15(2)11-21(31)30-13-17-12-28-22(19(17)14-30)23(32)29-9-7-16(8-10-29)18-5-3-4-6-20(18)24(25,26)27/h3-6,15-16H,7-14H2,1-2H3.
What are the key properties of 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one?
3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one has a molecular weight of 447.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one is sourced from PubChem (CID 167621097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).