[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone

C25H22ClF2N5O2 — CID 118320221

IUPAC[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2cc(F)c(F)cc2-c2ncccn2)[C@@H]1CNc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C25H22ClF2N5O2/c1-14-4-2-9-33(21(14)13-31-25-32-20-6-5-15(26)10-22(20)35-25)24(34)17-12-19(28)18(27)11-16(17)23-29-7-3-8-30-23/h3,5-8,10-12,14,21H,2,4,9,13H2,1H3,(H,31,32)/t14-,21-/m1/s1
InChIKeyLYYWDUZYFIJUNM-SPLOXXLWSA-N
MW497.93 g/mol
LogP5.57
Rot. Bonds5

About [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone

[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118320221) has the molecular formula C25H22ClF2N5O2 and a molecular weight of 497.93 g/mol. Its IUPAC name is [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID118320221
Molecular FormulaC25H22ClF2N5O2
Molecular Weight497.93 g/mol
Exact Mass497.14
IUPAC Name[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2cc(F)c(F)cc2-c2ncccn2)[C@@H]1CNc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C25H22ClF2N5O2/c1-14-4-2-9-33(21(14)13-31-25-32-20-6-5-15(26)10-22(20)35-25)24(34)17-12-19(28)18(27)11-16(17)23-29-7-3-8-30-23/h3,5-8,10-12,14,21H,2,4,9,13H2,1H3,(H,31,32)/t14-,21-/m1/s1
InChIKeyLYYWDUZYFIJUNM-SPLOXXLWSA-N
XLogP5.57
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.93
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone (CID 118320221) is [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone is C[C@@H]1CCCN(C(=O)c2cc(F)c(F)cc2-c2ncccn2)[C@@H]1CNc1nc2ccc(Cl)cc2o1.
What is the InChIKey of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is LYYWDUZYFIJUNM-SPLOXXLWSA-N. The full InChI is InChI=1S/C25H22ClF2N5O2/c1-14-4-2-9-33(21(14)13-31-25-32-20-6-5-15(26)10-22(20)35-25)24(34)17-12-19(28)18(27)11-16(17)23-29-7-3-8-30-23/h3,5-8,10-12,14,21H,2,4,9,13H2,1H3,(H,31,32)/t14-,21-/m1/s1.
What are the key properties of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone?
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 497.93 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118320221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).