2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone

C32H36FN3O2 — CID 147734047

IUPAC2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone
SMILESO=C(CC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C32H36FN3O2/c33-27-9-12-29-31(22-27)38-34-32(29)26-14-19-35(20-15-26)18-13-23-3-5-24(6-4-23)21-30(37)25-7-10-28(11-8-25)36-16-1-2-17-36/h1-2,7-12,16-17,22-24,26H,3-6,13-15,18-21H2
InChIKeyGYZPOUZDHOTZPD-UHFFFAOYSA-N
MW513.66 g/mol
LogP7.41
Rot. Bonds8

About 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone

2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone (PubChem CID 147734047) has the molecular formula C32H36FN3O2 and a molecular weight of 513.66 g/mol. Its IUPAC name is 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone
PubChem CID147734047
Molecular FormulaC32H36FN3O2
Molecular Weight513.66 g/mol
Exact Mass513.28
IUPAC Name2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone
SMILESO=C(CC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C32H36FN3O2/c33-27-9-12-29-31(22-27)38-34-32(29)26-14-19-35(20-15-26)18-13-23-3-5-24(6-4-23)21-30(37)25-7-10-28(11-8-25)36-16-1-2-17-36/h1-2,7-12,16-17,22-24,26H,3-6,13-15,18-21H2
InChIKeyGYZPOUZDHOTZPD-UHFFFAOYSA-N
XLogP7.41
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Unii-HB82hzf849
CID 9866660
6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
3-{3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidyl]propyl}-2-methylindole
CID 13078390
5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 13078397
7-(4-Methyl-3-pyridinyl)-3-phenyl-1,2-benzoxazole
CID 71515497
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]indol-1-yl]-N-hydroxyhexanamide
CID 141736090
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-(4-fluorophenyl)ethyl]indol-1-yl]-N-hydroxyhexanamide
CID 141736091
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]indol-1-yl]-N-hydroxyheptanamide
CID 141736095
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-(4-fluorophenyl)ethyl]indol-1-yl]-N-hydroxyheptanamide
CID 141736099
US10745401, Example 4
CID 146344053
3-Ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
CID 10431639

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone?
The IUPAC name of 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone (CID 147734047) is 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone.
What is the SMILES notation for 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone?
The canonical SMILES for 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone is O=C(CC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1ccc(-n2cccc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone?
The InChIKey is GYZPOUZDHOTZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O2/c33-27-9-12-29-31(22-27)38-34-32(29)26-14-19-35(20-15-26)18-13-23-3-5-24(6-4-23)21-30(37)25-7-10-28(11-8-25)36-16-1-2-17-36/h1-2,7-12,16-17,22-24,26H,3-6,13-15,18-21H2.
What are the key properties of 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone?
2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone has a molecular weight of 513.66 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone is sourced from PubChem (CID 147734047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).