3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde

C23H21F2N5O2 — CID 71502961

IUPAC3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde
SMILESCc1cc(C=O)c(-n2nccn2)c(N2C[C@H](c3nc4ccc(F)c(F)c4o3)CC[C@H]2C)c1
InChIInChI=1S/C23H21F2N5O2/c1-13-9-16(12-31)21(30-26-7-8-27-30)19(10-13)29-11-15(4-3-14(29)2)23-28-18-6-5-17(24)20(25)22(18)32-23/h5-10,12,14-15H,3-4,11H2,1-2H3/t14-,15-/m1/s1
InChIKeyJZWCXHUUWPZWPL-HUUCEWRRSA-N
MW437.45 g/mol
LogP4.58
Rot. Bonds4

About 3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde

3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde (PubChem CID 71502961) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde
PubChem CID71502961
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde
SMILESCc1cc(C=O)c(-n2nccn2)c(N2C[C@H](c3nc4ccc(F)c(F)c4o3)CC[C@H]2C)c1
InChIInChI=1S/C23H21F2N5O2/c1-13-9-16(12-31)21(30-26-7-8-27-30)19(10-13)29-11-15(4-3-14(29)2)23-28-18-6-5-17(24)20(25)22(18)32-23/h5-10,12,14-15H,3-4,11H2,1-2H3/t14-,15-/m1/s1
InChIKeyJZWCXHUUWPZWPL-HUUCEWRRSA-N
XLogP4.58
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde?
The IUPAC name of 3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde (CID 71502961) is 3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde.
What is the SMILES notation for 3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde?
The canonical SMILES for 3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde is Cc1cc(C=O)c(-n2nccn2)c(N2C[C@H](c3nc4ccc(F)c(F)c4o3)CC[C@H]2C)c1.
What is the InChIKey of 3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde?
The InChIKey is JZWCXHUUWPZWPL-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-13-9-16(12-31)21(30-26-7-8-27-30)19(10-13)29-11-15(4-3-14(29)2)23-28-18-6-5-17(24)20(25)22(18)32-23/h5-10,12,14-15H,3-4,11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde?
3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde has a molecular weight of 437.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde is sourced from PubChem (CID 71502961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).