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

C21H23ClFN3O2 — CID 167610136

IUPAC1-[1-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCC2=C(CN=C2C(=O)N2CCC(c3cc(F)ccc3Cl)CC2)C1
InChIInChI=1S/C21H23ClFN3O2/c1-13(27)26-9-6-17-15(12-26)11-24-20(17)21(28)25-7-4-14(5-8-25)18-10-16(23)2-3-19(18)22/h2-3,10,14H,4-9,11-12H2,1H3
InChIKeyKXSLGBSVMWFFDE-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.19
Rot. Bonds2

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

1-[1-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (PubChem CID 167610136) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 1-[1-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
PubChem CID167610136
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name1-[1-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCC2=C(CN=C2C(=O)N2CCC(c3cc(F)ccc3Cl)CC2)C1
InChIInChI=1S/C21H23ClFN3O2/c1-13(27)26-9-6-17-15(12-26)11-24-20(17)21(28)25-7-4-14(5-8-25)18-10-16(23)2-3-19(18)22/h2-3,10,14H,4-9,11-12H2,1H3
InChIKeyKXSLGBSVMWFFDE-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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2-chloro-5-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-5-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (CID 167610136) is 1-[1-[4-(2-chloro-5-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-5-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-5-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(c3cc(F)ccc3Cl)CC2)C1.
What is the InChIKey of 1-[1-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The InChIKey is KXSLGBSVMWFFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-13(27)26-9-6-17-15(12-26)11-24-20(17)21(28)25-7-4-14(5-8-25)18-10-16(23)2-3-19(18)22/h2-3,10,14H,4-9,11-12H2,1H3.
What are the key properties of 1-[1-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
1-[1-[4-(2-chloro-5-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-5-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 167610136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).