[(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

C24H21FN4O3 — CID 90404688

IUPAC[(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@H]1[C@H](Oc2nc3ccccc3o2)CCCN1C(=O)c1cccc(F)c1-c1ncccn1
InChIInChI=1S/C24H21FN4O3/c1-15-19(31-24-28-18-9-2-3-10-20(18)32-24)11-5-14-29(15)23(30)16-7-4-8-17(25)21(16)22-26-12-6-13-27-22/h2-4,6-10,12-13,15,19H,5,11,14H2,1H3/t15-,19+/m0/s1
InChIKeyUFJOGOXGPFKSKK-HNAYVOBHSA-N
MW432.46 g/mol
LogP4.50
Rot. Bonds4

About [(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

[(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 90404688) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is [(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID90404688
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name[(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@H]1[C@H](Oc2nc3ccccc3o2)CCCN1C(=O)c1cccc(F)c1-c1ncccn1
InChIInChI=1S/C24H21FN4O3/c1-15-19(31-24-28-18-9-2-3-10-20(18)32-24)11-5-14-29(15)23(30)16-7-4-8-17(25)21(16)22-26-12-6-13-27-22/h2-4,6-10,12-13,15,19H,5,11,14H2,1H3/t15-,19+/m0/s1
InChIKeyUFJOGOXGPFKSKK-HNAYVOBHSA-N
XLogP4.50
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
CID 134503558
[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 123333120
[(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 90405691
[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118320262
[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118320104
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123378724
[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118319994
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123703167
[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 146891084
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 118320050
[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118320191
(3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
CID 123725276

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 90404688) is [(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is C[C@H]1[C@H](Oc2nc3ccccc3o2)CCCN1C(=O)c1cccc(F)c1-c1ncccn1.
What is the InChIKey of [(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is UFJOGOXGPFKSKK-HNAYVOBHSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-15-19(31-24-28-18-9-2-3-10-20(18)32-24)11-5-14-29(15)23(30)16-7-4-8-17(25)21(16)22-26-12-6-13-27-22/h2-4,6-10,12-13,15,19H,5,11,14H2,1H3/t15-,19+/m0/s1.
What are the key properties of [(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 432.46 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 90404688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).