(2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone

C22H18F3N3O — CID 53137672

IUPAC(2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CCCC(c2ccnc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H18F3N3O/c23-16-8-6-14(7-9-16)21-26-11-10-19(27-21)15-3-2-12-28(13-15)22(29)20-17(24)4-1-5-18(20)25/h1,4-11,15H,2-3,12-13H2
InChIKeyYJPPRDHOFQZAKL-UHFFFAOYSA-N
MW397.40 g/mol
LogP4.58
Rot. Bonds3

About (2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone

(2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 53137672) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID53137672
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC Name(2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CCCC(c2ccnc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H18F3N3O/c23-16-8-6-14(7-9-16)21-26-11-10-19(27-21)15-3-2-12-28(13-15)22(29)20-17(24)4-1-5-18(20)25/h1,4-11,15H,2-3,12-13H2
InChIKeyYJPPRDHOFQZAKL-UHFFFAOYSA-N
XLogP4.58
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 53137672) is (2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone is O=C(c1c(F)cccc1F)N1CCCC(c2ccnc(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of (2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is YJPPRDHOFQZAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O/c23-16-8-6-14(7-9-16)21-26-11-10-19(27-21)15-3-2-12-28(13-15)22(29)20-17(24)4-1-5-18(20)25/h1,4-11,15H,2-3,12-13H2.
What are the key properties of (2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
(2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 397.40 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 53137672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).