[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone

C20H20F5N3O — CID 167682590

IUPAC[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone
SMILESO=C(C1=NCC2=C1CCNC2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C20H20F5N3O/c21-15-2-1-13(16(17(15)22)20(23,24)25)11-4-7-28(8-5-11)19(29)18-14-3-6-26-9-12(14)10-27-18/h1-2,11,26H,3-10H2
InChIKeyVTGLRHFZBGJETP-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.43
Rot. Bonds2

About [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone (PubChem CID 167682590) has the molecular formula C20H20F5N3O and a molecular weight of 413.39 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone.

Molecular Properties

Compound Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone
PubChem CID167682590
Molecular FormulaC20H20F5N3O
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone
SMILESO=C(C1=NCC2=C1CCNC2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C20H20F5N3O/c21-15-2-1-13(16(17(15)22)20(23,24)25)11-4-7-28(8-5-11)19(29)18-14-3-6-26-9-12(14)10-27-18/h1-2,11,26H,3-10H2
InChIKeyVTGLRHFZBGJETP-UHFFFAOYSA-N
XLogP3.43
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
[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]-(1H-pyrazol-5-yl)methanone
CID 175791183
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
2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 162612339
1-[1-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 167609668
[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone
CID 118483340
4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine
CID 118483533
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
CID 166919322
[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
N,N-dimethyl-1-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 167551776
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]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone?
The IUPAC name of [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) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone.
What is the SMILES notation for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone?
The canonical SMILES for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone is O=C(C1=NCC2=C1CCNC2)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]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone?
The InChIKey is VTGLRHFZBGJETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N3O/c21-15-2-1-13(16(17(15)22)20(23,24)25)11-4-7-28(8-5-11)19(29)18-14-3-6-26-9-12(14)10-27-18/h1-2,11,26H,3-10H2.
What are the key properties of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone?
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone has a molecular weight of 413.39 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 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]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone is sourced from PubChem (CID 167682590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).