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

C26H22F5N3O2 — CID 167702571

IUPAC[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
SMILESO=C(C1=NCC2=C1CN(C(=O)c1ccccc1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C26H22F5N3O2/c27-20-7-6-18(21(22(20)28)26(29,30)31)15-8-10-33(11-9-15)25(36)23-19-14-34(13-17(19)12-32-23)24(35)16-4-2-1-3-5-16/h1-7,15H,8-14H2
InChIKeyYPUHNCCKNIVGKQ-UHFFFAOYSA-N
MW503.47 g/mol
LogP4.60
Rot. Bonds3

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

[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone (PubChem CID 167702571) has the molecular formula C26H22F5N3O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
PubChem CID167702571
Molecular FormulaC26H22F5N3O2
Molecular Weight503.47 g/mol
Exact Mass503.16
IUPAC Name[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
SMILESO=C(C1=NCC2=C1CN(C(=O)c1ccccc1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C26H22F5N3O2/c27-20-7-6-18(21(22(20)28)26(29,30)31)15-8-10-33(11-9-15)25(36)23-19-14-34(13-17(19)12-32-23)24(35)16-4-2-1-3-5-16/h1-7,15H,8-14H2
InChIKeyYPUHNCCKNIVGKQ-UHFFFAOYSA-N
XLogP4.60
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone with MolForge

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Related Compounds

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methanone
CID 167700716
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone
CID 167682590
(5-benzoyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c]pyrazol-3-yl)-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 123291609
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
1-[1-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 167609668
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
[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-3-ylmethanone
CID 118483351
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 175791183
N,N-dimethyl-1-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 167551776
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
2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde
CID 118483539
(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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The IUPAC name of [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) is [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone.
What is the SMILES notation for [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The canonical SMILES for [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone is O=C(C1=NCC2=C1CN(C(=O)c1ccccc1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1.
What is the InChIKey of [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The InChIKey is YPUHNCCKNIVGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N3O2/c27-20-7-6-18(21(22(20)28)26(29,30)31)15-8-10-33(11-9-15)25(36)23-19-14-34(13-17(19)12-32-23)24(35)16-4-2-1-3-5-16/h1-7,15H,8-14H2.
What are the key properties of [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone has a molecular weight of 503.47 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone is sourced from PubChem (CID 167702571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).