[(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

C23H21ClF2N6O2 — CID 118319980

IUPAC[(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
SMILESC[C@@H]1CCCN(C(=O)c2c(F)ccc(F)c2-n2nccn2)[C@@H]1CNc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C23H21ClF2N6O2/c1-13-3-2-10-31(18(13)12-27-23-30-17-11-14(24)4-7-19(17)34-23)22(33)20-15(25)5-6-16(26)21(20)32-28-8-9-29-32/h4-9,11,13,18H,2-3,10,12H2,1H3,(H,27,30)/t13-,18-/m1/s1
InChIKeyRDTFBLQSOXTKFX-FZKQIMNGSA-N
MW486.91 g/mol
LogP4.69
Rot. Bonds5

About [(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

[(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 (PubChem CID 118319980) has the molecular formula C23H21ClF2N6O2 and a molecular weight of 486.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118319980
Molecular FormulaC23H21ClF2N6O2
Molecular Weight486.91 g/mol
Exact Mass486.14
IUPAC Name[(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
SMILESC[C@@H]1CCCN(C(=O)c2c(F)ccc(F)c2-n2nccn2)[C@@H]1CNc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C23H21ClF2N6O2/c1-13-3-2-10-31(18(13)12-27-23-30-17-11-14(24)4-7-19(17)34-23)22(33)20-15(25)5-6-16(26)21(20)32-28-8-9-29-32/h4-9,11,13,18H,2-3,10,12H2,1H3,(H,27,30)/t13-,18-/m1/s1
InChIKeyRDTFBLQSOXTKFX-FZKQIMNGSA-N
XLogP4.69
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 54.69
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]-[3,6-difluoro-2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[(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-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123772696
[(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
[(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
[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-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 118310014
[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
[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123353388
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118320194
[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

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]-[3,6-difluoro-2-(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]-[3,6-difluoro-2-(triazol-2-yl)phenyl]methanone (CID 118319980) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1CCCN(C(=O)c2c(F)ccc(F)c2-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]-[3,6-difluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is RDTFBLQSOXTKFX-FZKQIMNGSA-N. The full InChI is InChI=1S/C23H21ClF2N6O2/c1-13-3-2-10-31(18(13)12-27-23-30-17-11-14(24)4-7-19(17)34-23)22(33)20-15(25)5-6-16(26)21(20)32-28-8-9-29-32/h4-9,11,13,18H,2-3,10,12H2,1H3,(H,27,30)/t13-,18-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 486.91 g/mol, XLogP of 4.69, 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]-[3,6-difluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118319980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).