[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone

C26H25F2N5O2 — CID 118320123

IUPAC[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3cc(F)ccc3o2)c1-c1ncccn1
InChIInChI=1S/C26H25F2N5O2/c1-15-5-3-12-33(20(15)14-31-26-32-19-13-17(27)7-9-21(19)35-26)25(34)23-18(28)8-6-16(2)22(23)24-29-10-4-11-30-24/h4,6-11,13,15,20H,3,5,12,14H2,1-2H3,(H,31,32)/t15-,20-/m1/s1
InChIKeyIAFVTSVSVCWQGB-FOIQADDNSA-N
MW477.52 g/mol
LogP5.22
Rot. Bonds5

About [(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone

[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118320123) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is [(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID118320123
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3cc(F)ccc3o2)c1-c1ncccn1
InChIInChI=1S/C26H25F2N5O2/c1-15-5-3-12-33(20(15)14-31-26-32-19-13-17(27)7-9-21(19)35-26)25(34)23-18(28)8-6-16(2)22(23)24-29-10-4-11-30-24/h4,6-11,13,15,20H,3,5,12,14H2,1-2H3,(H,31,32)/t15-,20-/m1/s1
InChIKeyIAFVTSVSVCWQGB-FOIQADDNSA-N
XLogP5.22
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 118320123) is [(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(F)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3cc(F)ccc3o2)c1-c1ncccn1.
What is the InChIKey of [(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is IAFVTSVSVCWQGB-FOIQADDNSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-15-5-3-12-33(20(15)14-31-26-32-19-13-17(27)7-9-21(19)35-26)25(34)23-18(28)8-6-16(2)22(23)24-29-10-4-11-30-24/h4,6-11,13,15,20H,3,5,12,14H2,1-2H3,(H,31,32)/t15-,20-/m1/s1.
What are the key properties of [(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?
[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 477.52 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118320123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).