3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol

C27H32BrFN2O3 — CID 91153728

IUPAC3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol
SMILESCc1ccc(C2(O)CCNCC2c2noc(-c3ccccc3CCCC(C)(C)O)c2Br)cc1F
InChIInChI=1S/C27H32BrFN2O3/c1-17-10-11-19(15-22(17)29)27(33)13-14-30-16-21(27)24-23(28)25(34-31-24)20-9-5-4-7-18(20)8-6-12-26(2,3)32/h4-5,7,9-11,15,21,30,32-33H,6,8,12-14,16H2,1-3H3
InChIKeyVUHVWVLFCIOHDV-UHFFFAOYSA-N
MW531.47 g/mol
LogP5.61
Rot. Bonds7

About 3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol

3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol (PubChem CID 91153728) has the molecular formula C27H32BrFN2O3 and a molecular weight of 531.47 g/mol. Its IUPAC name is 3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol.

Molecular Properties

Compound Name3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol
PubChem CID91153728
Molecular FormulaC27H32BrFN2O3
Molecular Weight531.47 g/mol
Exact Mass530.16
IUPAC Name3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol
SMILESCc1ccc(C2(O)CCNCC2c2noc(-c3ccccc3CCCC(C)(C)O)c2Br)cc1F
InChIInChI=1S/C27H32BrFN2O3/c1-17-10-11-19(15-22(17)29)27(33)13-14-30-16-21(27)24-23(28)25(34-31-24)20-9-5-4-7-18(20)8-6-12-26(2,3)32/h4-5,7,9-11,15,21,30,32-33H,6,8,12-14,16H2,1-3H3
InChIKeyVUHVWVLFCIOHDV-UHFFFAOYSA-N
XLogP5.61
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride
CID 173012186
N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 46932233
N-[2-[2-[4-acetyl-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 46932235
N-[2-[2-[3-[4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]-5-fluorophenyl]ethyl]acetamide
CID 91167678
N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 123608492
(3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol
CID 46932138
N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide
CID 66724229
N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 90860696
(3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 66724035
(3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 66724159
tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 66724341
N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide
CID 52934690

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol?
The IUPAC name of 3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol (CID 91153728) is 3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol.
What is the SMILES notation for 3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol?
The canonical SMILES for 3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol is Cc1ccc(C2(O)CCNCC2c2noc(-c3ccccc3CCCC(C)(C)O)c2Br)cc1F.
What is the InChIKey of 3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol?
The InChIKey is VUHVWVLFCIOHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrFN2O3/c1-17-10-11-19(15-22(17)29)27(33)13-14-30-16-21(27)24-23(28)25(34-31-24)20-9-5-4-7-18(20)8-6-12-26(2,3)32/h4-5,7,9-11,15,21,30,32-33H,6,8,12-14,16H2,1-3H3.
What are the key properties of 3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol?
3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol has a molecular weight of 531.47 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol is sourced from PubChem (CID 91153728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).