N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide

C23H21FN4O3 — CID 46331071

IUPACN-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccnc(-c3cccc(F)c3)n2)CC1
InChIInChI=1S/C23H21FN4O3/c24-17-3-1-2-16(12-17)22-25-9-6-21(27-22)28-10-7-15(8-11-28)23(29)26-18-4-5-19-20(13-18)31-14-30-19/h1-6,9,12-13,15H,7-8,10-11,14H2,(H,26,29)
InChIKeyKSGWWCDFBMYIHB-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.87
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 46331071) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID46331071
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccnc(-c3cccc(F)c3)n2)CC1
InChIInChI=1S/C23H21FN4O3/c24-17-3-1-2-16(12-17)22-25-9-6-21(27-22)28-10-7-15(8-11-28)23(29)26-18-4-5-19-20(13-18)31-14-30-19/h1-6,9,12-13,15H,7-8,10-11,14H2,(H,26,29)
InChIKeyKSGWWCDFBMYIHB-UHFFFAOYSA-N
XLogP3.87
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 46331071) is N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccnc(-c3cccc(F)c3)n2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is KSGWWCDFBMYIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c24-17-3-1-2-16(12-17)22-25-9-6-21(27-22)28-10-7-15(8-11-28)23(29)26-18-4-5-19-20(13-18)31-14-30-19/h1-6,9,12-13,15H,7-8,10-11,14H2,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46331071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).