[(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H21F2N5O2 — CID 71502454

IUPAC[(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](c3nc4cc(F)cc(F)c4o3)CC[C@H]2C)c1
InChIInChI=1S/C23H21F2N5O2/c1-13-3-6-20(30-26-7-8-27-30)17(9-13)23(31)29-12-15(5-4-14(29)2)22-28-19-11-16(24)10-18(25)21(19)32-22/h3,6-11,14-15H,4-5,12H2,1-2H3/t14-,15-/m1/s1
InChIKeyUDQINWDUKYGAEN-HUUCEWRRSA-N
MW437.45 g/mol
LogP4.40
Rot. Bonds3

About [(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 71502454) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is [(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID71502454
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name[(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](c3nc4cc(F)cc(F)c4o3)CC[C@H]2C)c1
InChIInChI=1S/C23H21F2N5O2/c1-13-3-6-20(30-26-7-8-27-30)17(9-13)23(31)29-12-15(5-4-14(29)2)22-28-19-11-16(24)10-18(25)21(19)32-22/h3,6-11,14-15H,4-5,12H2,1-2H3/t14-,15-/m1/s1
InChIKeyUDQINWDUKYGAEN-HUUCEWRRSA-N
XLogP4.40
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 78321968
[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone
CID 71502840
[(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71502413
[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 78322594
[(2R,5R)-2-methyl-5-(pyrimidin-2-ylamino)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 140566368
[2-methyl-5-(pyrimidin-2-ylamino)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67350558
[2-methyl-5-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46212820
[(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 163488753
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46204245
[(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 25125857
[(2S,5R)-5-(isoquinolin-1-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46213404
2-cyclopropyl-5,7-difluoro-1,3-benzoxazole
CID 82230076

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 71502454) is [(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](c3nc4cc(F)cc(F)c4o3)CC[C@H]2C)c1.
What is the InChIKey of [(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is UDQINWDUKYGAEN-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-13-3-6-20(30-26-7-8-27-30)17(9-13)23(31)29-12-15(5-4-14(29)2)22-28-19-11-16(24)10-18(25)21(19)32-22/h3,6-11,14-15H,4-5,12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 437.45 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 71502454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).