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

C23H22ClFN6O2 — CID 118319974

IUPAC[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(F)cccc2-n2nccn2)[C@@H]1CNc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C23H22ClFN6O2/c1-14-4-3-11-30(19(14)13-26-23-29-17-12-15(24)7-8-20(17)33-23)22(32)21-16(25)5-2-6-18(21)31-27-9-10-28-31/h2,5-10,12,14,19H,3-4,11,13H2,1H3,(H,26,29)/t14-,19-/m1/s1
InChIKeyMNJDOWXJLAKCGI-AUUYWEPGSA-N
MW468.92 g/mol
LogP4.55
Rot. Bonds5

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

[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118319974) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
PubChem CID118319974
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Name[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(F)cccc2-n2nccn2)[C@@H]1CNc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C23H22ClFN6O2/c1-14-4-3-11-30(19(14)13-26-23-29-17-12-15(24)7-8-20(17)33-23)22(32)21-16(25)5-2-6-18(21)31-27-9-10-28-31/h2,5-10,12,14,19H,3-4,11,13H2,1H3,(H,26,29)/t14-,19-/m1/s1
InChIKeyMNJDOWXJLAKCGI-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

Analyze [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (CID 118319974) is [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is C[C@@H]1CCCN(C(=O)c2c(F)cccc2-n2nccn2)[C@@H]1CNc1nc2cc(Cl)ccc2o1.
What is the InChIKey of [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is MNJDOWXJLAKCGI-AUUYWEPGSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-14-4-3-11-30(19(14)13-26-23-29-17-12-15(24)7-8-20(17)33-23)22(32)21-16(25)5-2-6-18(21)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-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(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-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118319974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).