3-[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde

C22H19ClFN5O2 — CID 71502915

IUPAC3-[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde
SMILESC[C@@H]1CC[C@@H](c2nc3ccc(Cl)cc3o2)CN1c1c(F)ccc(C=O)c1-n1nccn1
InChIInChI=1S/C22H19ClFN5O2/c1-13-2-3-14(22-27-18-7-5-16(23)10-19(18)31-22)11-28(13)21-17(24)6-4-15(12-30)20(21)29-25-8-9-26-29/h4-10,12-14H,2-3,11H2,1H3/t13-,14-/m1/s1
InChIKeyFBHBAWQOAJCBTK-ZIAGYGMSSA-N
MW439.88 g/mol
LogP4.79
Rot. Bonds4

About 3-[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde

3-[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde (PubChem CID 71502915) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is 3-[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde
PubChem CID71502915
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Name3-[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde
SMILESC[C@@H]1CC[C@@H](c2nc3ccc(Cl)cc3o2)CN1c1c(F)ccc(C=O)c1-n1nccn1
InChIInChI=1S/C22H19ClFN5O2/c1-13-2-3-14(22-27-18-7-5-16(23)10-19(18)31-22)11-28(13)21-17(24)6-4-15(12-30)20(21)29-25-8-9-26-29/h4-10,12-14H,2-3,11H2,1H3/t13-,14-/m1/s1
InChIKeyFBHBAWQOAJCBTK-ZIAGYGMSSA-N
XLogP4.79
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.79
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-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde?
The IUPAC name of 3-[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde (CID 71502915) is 3-[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde.
What is the SMILES notation for 3-[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde?
The canonical SMILES for 3-[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde is C[C@@H]1CC[C@@H](c2nc3ccc(Cl)cc3o2)CN1c1c(F)ccc(C=O)c1-n1nccn1.
What is the InChIKey of 3-[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde?
The InChIKey is FBHBAWQOAJCBTK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-13-2-3-14(22-27-18-7-5-16(23)10-19(18)31-22)11-28(13)21-17(24)6-4-15(12-30)20(21)29-25-8-9-26-29/h4-10,12-14H,2-3,11H2,1H3/t13-,14-/m1/s1.
What are the key properties of 3-[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde?
3-[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde has a molecular weight of 439.88 g/mol, XLogP of 4.79, 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-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-4-fluoro-2-(triazol-2-yl)benzaldehyde is sourced from PubChem (CID 71502915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).