[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

C22H21F8N3O — CID 167700716

IUPAC[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
SMILESO=C(C1=NCC2=C1CN(CCC(F)(F)F)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C22H21F8N3O/c23-16-2-1-14(17(18(16)24)22(28,29)30)12-3-6-33(7-4-12)20(34)19-15-11-32(8-5-21(25,26)27)10-13(15)9-31-19/h1-2,12H,3-11H2
InChIKeyYIPIIHZMYKZNLZ-UHFFFAOYSA-N
MW495.41 g/mol
LogP4.71
Rot. Bonds4

About [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

[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 (PubChem CID 167700716) has the molecular formula C22H21F8N3O and a molecular weight of 495.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID167700716
Molecular FormulaC22H21F8N3O
Molecular Weight495.41 g/mol
Exact Mass495.16
IUPAC Name[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
SMILESO=C(C1=NCC2=C1CN(CCC(F)(F)F)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C22H21F8N3O/c23-16-2-1-14(17(18(16)24)22(28,29)30)12-3-6-33(7-4-12)20(34)19-15-11-32(8-5-21(25,26)27)10-13(15)9-31-19/h1-2,12H,3-11H2
InChIKeyYIPIIHZMYKZNLZ-UHFFFAOYSA-N
XLogP4.71
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[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
[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-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 167637385
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 175791183
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
CID 118483498
[5-(2-methoxyethyl)-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 167613676
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
(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
[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)methanone
CID 167683202
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
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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(C1=NCC2=C1CN(CCC(F)(F)F)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1.
What is the InChIKey of [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?
The InChIKey is YIPIIHZMYKZNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F8N3O/c23-16-2-1-14(17(18(16)24)22(28,29)30)12-3-6-33(7-4-12)20(34)19-15-11-32(8-5-21(25,26)27)10-13(15)9-31-19/h1-2,12H,3-11H2.
What are the key properties of [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?
[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 has a molecular weight of 495.41 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 167700716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).