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

C22H18F3N3O — CID 95093749

IUPAC(2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CCC[C@@H](c2ccnc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C22H18F3N3O/c23-16-6-1-4-14(12-16)21-26-10-9-19(27-21)15-5-3-11-28(13-15)22(29)20-17(24)7-2-8-18(20)25/h1-2,4,6-10,12,15H,3,5,11,13H2/t15-/m1/s1
InChIKeyKVPQMANEENLFNT-OAHLLOKOSA-N
MW397.40 g/mol
LogP4.58
Rot. Bonds3

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

(2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 95093749) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID95093749
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC Name(2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CCC[C@@H](c2ccnc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C22H18F3N3O/c23-16-6-1-4-14(12-16)21-26-10-9-19(27-21)15-5-3-11-28(13-15)22(29)20-17(24)7-2-8-18(20)25/h1-2,4,6-10,12,15H,3,5,11,13H2/t15-/m1/s1
InChIKeyKVPQMANEENLFNT-OAHLLOKOSA-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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Related Compounds

(3-fluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137680
1-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 95093754
1-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95093752
(4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093694
(3-chloro-4-fluorophenyl)-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 95093509
N-(2,5-difluorophenyl)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide
CID 50844053
pyridin-3-yl-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 110214397
(2-fluorophenyl)-[(3R)-3-[2-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093653
cyclopentyl-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093558
cyclobutyl-[(3R)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093689
[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 53137664
cyclohexyl-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137660

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 95093749) is (2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone is O=C(c1c(F)cccc1F)N1CCC[C@@H](c2ccnc(-c3cccc(F)c3)n2)C1.
What is the InChIKey of (2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is KVPQMANEENLFNT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H18F3N3O/c23-16-6-1-4-14(12-16)21-26-10-9-19(27-21)15-5-3-11-28(13-15)22(29)20-17(24)7-2-8-18(20)25/h1-2,4,6-10,12,15H,3,5,11,13H2/t15-/m1/s1.
What are the key properties of (2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
(2,6-difluorophenyl)-[(3R)-3-[2-(3-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)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95093749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).