1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

C21H23ClFN3O2 — CID 167590741

IUPAC1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCC2=C(CN=C2C(=O)N2CCC(c3cccc(F)c3Cl)CC2)C1
InChIInChI=1S/C21H23ClFN3O2/c1-13(27)26-10-7-17-15(12-26)11-24-20(17)21(28)25-8-5-14(6-9-25)16-3-2-4-18(23)19(16)22/h2-4,14H,5-12H2,1H3
InChIKeyIKAHOSJVSSOEOK-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.19
Rot. Bonds2

About 1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (PubChem CID 167590741) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
PubChem CID167590741
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCC2=C(CN=C2C(=O)N2CCC(c3cccc(F)c3Cl)CC2)C1
InChIInChI=1S/C21H23ClFN3O2/c1-13(27)26-10-7-17-15(12-26)11-24-20(17)21(28)25-8-5-14(6-9-25)16-3-2-4-18(23)19(16)22/h2-4,14H,5-12H2,1H3
InChIKeyIKAHOSJVSSOEOK-UHFFFAOYSA-N
XLogP3.19
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 167610136
1-[1-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 167609668
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
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-(2-methoxyethyl)-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 167613676
[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
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-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 123990638
[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
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
[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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (CID 167590741) is 1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is CC(=O)N1CCC2=C(CN=C2C(=O)N2CCC(c3cccc(F)c3Cl)CC2)C1.
What is the InChIKey of 1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The InChIKey is IKAHOSJVSSOEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-13(27)26-10-7-17-15(12-26)11-24-20(17)21(28)25-8-5-14(6-9-25)16-3-2-4-18(23)19(16)22/h2-4,14H,5-12H2,1H3.
What are the key properties of 1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone has a molecular weight of 403.89 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 167590741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).