3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

C28H25ClFN3O3 — CID 122196376

IUPAC3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6cc(Cl)ccc6o5)cc4)CC3)noc2c1
InChIInChI=1S/C28H25ClFN3O3/c29-20-4-9-25-24(16-20)31-28(35-25)19-2-6-22(7-3-19)34-15-1-12-33-13-10-18(11-14-33)27-23-8-5-21(30)17-26(23)36-32-27/h2-9,16-18H,1,10-15H2
InChIKeySDPWBLYTEKGWLP-UHFFFAOYSA-N
MW505.98 g/mol
LogP7.08
Rot. Bonds7

About 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 122196376) has the molecular formula C28H25ClFN3O3 and a molecular weight of 505.98 g/mol. Its IUPAC name is 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID122196376
Molecular FormulaC28H25ClFN3O3
Molecular Weight505.98 g/mol
Exact Mass505.16
IUPAC Name3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6cc(Cl)ccc6o5)cc4)CC3)noc2c1
InChIInChI=1S/C28H25ClFN3O3/c29-20-4-9-25-24(16-20)31-28(35-25)19-2-6-22(7-3-19)34-15-1-12-33-13-10-18(11-14-33)27-23-8-5-21(30)17-26(23)36-32-27/h2-9,16-18H,1,10-15H2
InChIKeySDPWBLYTEKGWLP-UHFFFAOYSA-N
XLogP7.08
TPSA64.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.98
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 122196376) is 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6cc(Cl)ccc6o5)cc4)CC3)noc2c1.
What is the InChIKey of 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is SDPWBLYTEKGWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O3/c29-20-4-9-25-24(16-20)31-28(35-25)19-2-6-22(7-3-19)34-15-1-12-33-13-10-18(11-14-33)27-23-8-5-21(30)17-26(23)36-32-27/h2-9,16-18H,1,10-15H2.
What are the key properties of 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 505.98 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 122196376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).