6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

C23H22FN5O3 — CID 71283444

IUPAC6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCCC(C(N)=O)C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H22FN5O3/c24-16-5-9-18(10-6-16)32-17-7-3-14(4-8-17)23-27-19(22(26)31)12-20(28-23)29-11-1-2-15(13-29)21(25)30/h3-10,12,15H,1-2,11,13H2,(H2,25,30)(H2,26,31)
InChIKeyPKYJMMHRAAZONN-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.88
Rot. Bonds6

About 6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71283444) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71283444
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCCC(C(N)=O)C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H22FN5O3/c24-16-5-9-18(10-6-16)32-17-7-3-14(4-8-17)23-27-19(22(26)31)12-20(28-23)29-11-1-2-15(13-29)21(25)30/h3-10,12,15H,1-2,11,13H2,(H2,25,30)(H2,26,31)
InChIKeyPKYJMMHRAAZONN-UHFFFAOYSA-N
XLogP2.88
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71283444) is 6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2CCCC(C(N)=O)C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is PKYJMMHRAAZONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c24-16-5-9-18(10-6-16)32-17-7-3-14(4-8-17)23-27-19(22(26)31)12-20(28-23)29-11-1-2-15(13-29)21(25)30/h3-10,12,15H,1-2,11,13H2,(H2,25,30)(H2,26,31).
What are the key properties of 6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).