3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide

C29H31BrF2N2O2 — CID 13078365

IUPAC3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide
SMILESBr.COc1ccc2onc(C3CCN(CCCC(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C29H30F2N2O2.BrH/c1-34-25-12-13-28-27(19-25)29(32-35-28)22-14-17-33(18-15-22)16-2-3-26(20-4-8-23(30)9-5-20)21-6-10-24(31)11-7-21;/h4-13,19,22,26H,2-3,14-18H2,1H3;1H
InChIKeyPPTJZWYQMLXAIV-UHFFFAOYSA-N
MW557.48 g/mol
LogP7.48
Rot. Bonds8

About 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide

3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide (PubChem CID 13078365) has the molecular formula C29H31BrF2N2O2 and a molecular weight of 557.48 g/mol. Its IUPAC name is 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide.

Molecular Properties

Compound Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide
PubChem CID13078365
Molecular FormulaC29H31BrF2N2O2
Molecular Weight557.48 g/mol
Exact Mass556.15
IUPAC Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide
SMILESBr.COc1ccc2onc(C3CCN(CCCC(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C29H30F2N2O2.BrH/c1-34-25-12-13-28-27(19-25)29(32-35-28)22-14-17-33(18-15-22)16-2-3-26(20-4-8-23(30)9-5-20)21-6-10-24(31)11-7-21;/h4-13,19,22,26H,2-3,14-18H2,1H3;1H
InChIKeyPPTJZWYQMLXAIV-UHFFFAOYSA-N
XLogP7.48
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.48
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide?
The IUPAC name of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide (CID 13078365) is 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide.
What is the SMILES notation for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide?
The canonical SMILES for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide is Br.COc1ccc2onc(C3CCN(CCCC(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide?
The InChIKey is PPTJZWYQMLXAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O2.BrH/c1-34-25-12-13-28-27(19-25)29(32-35-28)22-14-17-33(18-15-22)16-2-3-26(20-4-8-23(30)9-5-20)21-6-10-24(31)11-7-21;/h4-13,19,22,26H,2-3,14-18H2,1H3;1H.
What are the key properties of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide?
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide has a molecular weight of 557.48 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide is sourced from PubChem (CID 13078365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).