5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid

C21H17F2N3O3 — CID 154667137

IUPAC5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1ncc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cn1
InChIInChI=1S/C21H17F2N3O3/c22-21(23)6-8-26(9-7-21)19(27)14-4-5-17-13(10-14)2-1-3-16(17)15-11-24-18(20(28)29)25-12-15/h1-5,10-12H,6-9H2,(H,28,29)
InChIKeyQBRONUCJDLPSOQ-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.87
Rot. Bonds3

About 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid

5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid (PubChem CID 154667137) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid
PubChem CID154667137
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1ncc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cn1
InChIInChI=1S/C21H17F2N3O3/c22-21(23)6-8-26(9-7-21)19(27)14-4-5-17-13(10-14)2-1-3-16(17)15-11-24-18(20(28)29)25-12-15/h1-5,10-12H,6-9H2,(H,28,29)
InChIKeyQBRONUCJDLPSOQ-UHFFFAOYSA-N
XLogP3.87
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid (CID 154667137) is 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid is O=C(O)c1ncc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cn1.
What is the InChIKey of 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid?
The InChIKey is QBRONUCJDLPSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c22-21(23)6-8-26(9-7-21)19(27)14-4-5-17-13(10-14)2-1-3-16(17)15-11-24-18(20(28)29)25-12-15/h1-5,10-12H,6-9H2,(H,28,29).
What are the key properties of 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid?
5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid has a molecular weight of 397.38 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 154667137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).