[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone

C24H25FN4O2 — CID 126424495

IUPAC[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
SMILESCc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3onc4c3CCCC4)C2)n1
InChIInChI=1S/C24H25FN4O2/c1-15-26-13-20(16-8-10-18(25)11-9-16)22(27-15)17-5-4-12-29(14-17)24(30)23-19-6-2-3-7-21(19)28-31-23/h8-11,13,17H,2-7,12,14H2,1H3/t17-/m0/s1
InChIKeyXKEQIPKPZKELSP-KRWDZBQOSA-N
MW420.49 g/mol
LogP4.48
Rot. Bonds3

About [(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone

[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone (PubChem CID 126424495) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is [(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
PubChem CID126424495
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
SMILESCc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3onc4c3CCCC4)C2)n1
InChIInChI=1S/C24H25FN4O2/c1-15-26-13-20(16-8-10-18(25)11-9-16)22(27-15)17-5-4-12-29(14-17)24(30)23-19-6-2-3-7-21(19)28-31-23/h8-11,13,17H,2-7,12,14H2,1H3/t17-/m0/s1
InChIKeyXKEQIPKPZKELSP-KRWDZBQOSA-N
XLogP4.48
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 122131096
(4-fluorophenyl)-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965148
2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 45173372
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92617388
(3R)-1-[(3R)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 42405797
N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 45227218
(2-fluorophenyl)-[3-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110254005
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 92617549
[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110266569
2-(4-fluorophenyl)-1-[3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 16670305
cyclopentyl-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110266500
cyclopentyl-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965157

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The IUPAC name of [(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone (CID 126424495) is [(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone is Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3onc4c3CCCC4)C2)n1.
What is the InChIKey of [(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The InChIKey is XKEQIPKPZKELSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-15-26-13-20(16-8-10-18(25)11-9-16)22(27-15)17-5-4-12-29(14-17)24(30)23-19-6-2-3-7-21(19)28-31-23/h8-11,13,17H,2-7,12,14H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone has a molecular weight of 420.49 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone is sourced from PubChem (CID 126424495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).