(3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone

C23H22FN3O2 — CID 53137567

IUPAC(3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(c3ccnc(-c4ccccc4)n3)C2)cc1F
InChIInChI=1S/C23H22FN3O2/c1-29-21-10-9-17(14-19(21)24)23(28)27-13-5-8-18(15-27)20-11-12-25-22(26-20)16-6-3-2-4-7-16/h2-4,6-7,9-12,14,18H,5,8,13,15H2,1H3
InChIKeyTVILSMLIPYENCQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.31
Rot. Bonds4

About (3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone

(3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone (PubChem CID 53137567) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone
PubChem CID53137567
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name(3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(c3ccnc(-c4ccccc4)n3)C2)cc1F
InChIInChI=1S/C23H22FN3O2/c1-29-21-10-9-17(14-19(21)24)23(28)27-13-5-8-18(15-27)20-11-12-25-22(26-20)16-6-3-2-4-7-16/h2-4,6-7,9-12,14,18H,5,8,13,15H2,1H3
InChIKeyTVILSMLIPYENCQ-UHFFFAOYSA-N
XLogP4.31
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone (CID 53137567) is (3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCCC(c3ccnc(-c4ccccc4)n3)C2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone?
The InChIKey is TVILSMLIPYENCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-29-21-10-9-17(14-19(21)24)23(28)27-13-5-8-18(15-27)20-11-12-25-22(26-20)16-6-3-2-4-7-16/h2-4,6-7,9-12,14,18H,5,8,13,15H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone has a molecular weight of 391.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53137567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).