[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

C23H22ClFN6O2 — CID 118320169

IUPAC[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2cccc(F)c2-n2nccn2)[C@@H]1CNc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C23H22ClFN6O2/c1-14-4-3-11-30(19(14)13-26-23-29-18-8-7-15(24)12-20(18)33-23)22(32)16-5-2-6-17(25)21(16)31-27-9-10-28-31/h2,5-10,12,14,19H,3-4,11,13H2,1H3,(H,26,29)/t14-,19-/m1/s1
InChIKeyLNQDULRQEODXDB-AUUYWEPGSA-N
MW468.92 g/mol
LogP4.55
Rot. Bonds5

About [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118320169) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID118320169
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Name[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2cccc(F)c2-n2nccn2)[C@@H]1CNc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C23H22ClFN6O2/c1-14-4-3-11-30(19(14)13-26-23-29-18-8-7-15(24)12-20(18)33-23)22(32)16-5-2-6-17(25)21(16)31-27-9-10-28-31/h2,5-10,12,14,19H,3-4,11,13H2,1H3,(H,26,29)/t14-,19-/m1/s1
InChIKeyLNQDULRQEODXDB-AUUYWEPGSA-N
XLogP4.55
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123225897
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3,4-difluoro-2-(triazol-2-yl)phenyl]methanone
CID 118320080
[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123623230
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118320168
[3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
CID 123151061
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3,6-difluoro-2-(triazol-2-yl)phenyl]methanone
CID 118319980
[(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
[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-methyl-6-(triazol-2-yl)phenyl]methanone
CID 123644808
[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123842138
[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123353388
[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2,4-difluoro-6-pyrimidin-2-ylphenyl)methanone
CID 123970583
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118320120

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]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 118320169) is [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CCCN(C(=O)c2cccc(F)c2-n2nccn2)[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]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is LNQDULRQEODXDB-AUUYWEPGSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-14-4-3-11-30(19(14)13-26-23-29-18-8-7-15(24)12-20(18)33-23)22(32)16-5-2-6-17(25)21(16)31-27-9-10-28-31/h2,5-10,12,14,19H,3-4,11,13H2,1H3,(H,26,29)/t14-,19-/m1/s1.
What are the key properties of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 468.92 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118320169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).