[(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone

C21H21ClFN3O3 — CID 86271495

IUPAC[(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone
SMILESCOc1c(F)cccc1C(=O)N1CCC[C@@H](Nc2nc3cc(Cl)ccc3o2)[C@@H]1C
InChIInChI=1S/C21H21ClFN3O3/c1-12-16(24-21-25-17-11-13(22)8-9-18(17)29-21)7-4-10-26(12)20(27)14-5-3-6-15(23)19(14)28-2/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H,24,25)/t12-,16+/m0/s1
InChIKeyWAZMVFLROLELSK-BLLLJJGKSA-N
MW417.87 g/mol
LogP4.73
Rot. Bonds4

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

[(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone (PubChem CID 86271495) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone
PubChem CID86271495
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name[(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone
SMILESCOc1c(F)cccc1C(=O)N1CCC[C@@H](Nc2nc3cc(Cl)ccc3o2)[C@@H]1C
InChIInChI=1S/C21H21ClFN3O3/c1-12-16(24-21-25-17-11-13(22)8-9-18(17)29-21)7-4-10-26(12)20(27)14-5-3-6-15(23)19(14)28-2/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H,24,25)/t12-,16+/m0/s1
InChIKeyWAZMVFLROLELSK-BLLLJJGKSA-N
XLogP4.73
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone?
The IUPAC name of [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone (CID 86271495) is [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone?
The canonical SMILES for [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone is COc1c(F)cccc1C(=O)N1CCC[C@@H](Nc2nc3cc(Cl)ccc3o2)[C@@H]1C.
What is the InChIKey of [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone?
The InChIKey is WAZMVFLROLELSK-BLLLJJGKSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-12-16(24-21-25-17-11-13(22)8-9-18(17)29-21)7-4-10-26(12)20(27)14-5-3-6-15(23)19(14)28-2/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H,24,25)/t12-,16+/m0/s1.
What are the key properties of [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone?
[(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone has a molecular weight of 417.87 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 86271495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).