(4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone

C22H19F2N3O — CID 95093694

IUPAC(4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCC[C@H](c2ccnc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H19F2N3O/c23-18-7-3-15(4-8-18)21-25-12-11-20(26-21)17-2-1-13-27(14-17)22(28)16-5-9-19(24)10-6-16/h3-12,17H,1-2,13-14H2/t17-/m0/s1
InChIKeyFWLJWXMLVUBZLR-KRWDZBQOSA-N
MW379.41 g/mol
LogP4.44
Rot. Bonds3

About (4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone

(4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 95093694) has the molecular formula C22H19F2N3O and a molecular weight of 379.41 g/mol. Its IUPAC name is (4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID95093694
Molecular FormulaC22H19F2N3O
Molecular Weight379.41 g/mol
Exact Mass379.15
IUPAC Name(4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCC[C@H](c2ccnc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H19F2N3O/c23-18-7-3-15(4-8-18)21-25-12-11-20(26-21)17-2-1-13-27(14-17)22(28)16-5-9-19(24)10-6-16/h3-12,17H,1-2,13-14H2/t17-/m0/s1
InChIKeyFWLJWXMLVUBZLR-KRWDZBQOSA-N
XLogP4.44
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.44
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
cyclobutyl-[(3R)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093689
cyclohexyl-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137660
(4-fluorophenyl)-[3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 110249296
[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 53137664
(3,4-dimethylphenyl)-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137615
(3-chloro-4-fluorophenyl)-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 95093509
2-(4-fluorophenoxy)-1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 53137582
2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 95093540
(2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093749
(2-fluorophenyl)-[(3R)-3-[2-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093653
(2-methylphenyl)-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137639

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 95093694) is (4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCC[C@H](c2ccnc(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of (4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is FWLJWXMLVUBZLR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19F2N3O/c23-18-7-3-15(4-8-18)21-25-12-11-20(26-21)17-2-1-13-27(14-17)22(28)16-5-9-19(24)10-6-16/h3-12,17H,1-2,13-14H2/t17-/m0/s1.
What are the key properties of (4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
(4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 379.41 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95093694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).