3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole

C36H45F2N3O3 — CID 67948933

IUPAC3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole
SMILESCCCC(c1ccc(F)cc1)C(CCC)(c1ccc(F)cc1)N1CCN(CCCc2noc3cc(OC)c(OC)cc23)CC1
InChIInChI=1S/C36H45F2N3O3/c1-5-8-31(26-10-14-28(37)15-11-26)36(18-6-2,27-12-16-29(38)17-13-27)41-22-20-40(21-23-41)19-7-9-32-30-24-34(42-3)35(43-4)25-33(30)44-39-32/h10-17,24-25,31H,5-9,18-23H2,1-4H3
InChIKeySUVPPVCASFKCOM-UHFFFAOYSA-N
MW605.77 g/mol
LogP7.95
Rot. Bonds14

About 3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole

3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole (PubChem CID 67948933) has the molecular formula C36H45F2N3O3 and a molecular weight of 605.77 g/mol. Its IUPAC name is 3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole.

Molecular Properties

Compound Name3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole
PubChem CID67948933
Molecular FormulaC36H45F2N3O3
Molecular Weight605.77 g/mol
Exact Mass605.34
IUPAC Name3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole
SMILESCCCC(c1ccc(F)cc1)C(CCC)(c1ccc(F)cc1)N1CCN(CCCc2noc3cc(OC)c(OC)cc23)CC1
InChIInChI=1S/C36H45F2N3O3/c1-5-8-31(26-10-14-28(37)15-11-26)36(18-6-2,27-12-16-29(38)17-13-27)41-22-20-40(21-23-41)19-7-9-32-30-24-34(42-3)35(43-4)25-33(30)44-39-32/h10-17,24-25,31H,5-9,18-23H2,1-4H3
InChIKeySUVPPVCASFKCOM-UHFFFAOYSA-N
XLogP7.95
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole
CID 13319879
8-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 13319889
2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol
CID 39098009
N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 71151352
3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride
CID 166634636
6-fluoro-3-[1-[3-(2-methoxy-4-propylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 23373628
1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 10187118
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide
CID 13078365
N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 71151725
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-pentylpiperazine
CID 112802116
3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 18467222
6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole
CID 10341342

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole?
The IUPAC name of 3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole (CID 67948933) is 3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole.
What is the SMILES notation for 3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole?
The canonical SMILES for 3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole is CCCC(c1ccc(F)cc1)C(CCC)(c1ccc(F)cc1)N1CCN(CCCc2noc3cc(OC)c(OC)cc23)CC1.
What is the InChIKey of 3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole?
The InChIKey is SUVPPVCASFKCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F2N3O3/c1-5-8-31(26-10-14-28(37)15-11-26)36(18-6-2,27-12-16-29(38)17-13-27)41-22-20-40(21-23-41)19-7-9-32-30-24-34(42-3)35(43-4)25-33(30)44-39-32/h10-17,24-25,31H,5-9,18-23H2,1-4H3.
What are the key properties of 3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole?
3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole has a molecular weight of 605.77 g/mol, XLogP of 7.95, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole is sourced from PubChem (CID 67948933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).