1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone

C29H23BrCl2N2O3 — CID 69459080

IUPAC1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2ccccc2C(=O)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)o2)CC1
InChIInChI=1S/C29H23BrCl2N2O3/c1-17(35)18-12-14-34(15-13-18)25-5-3-2-4-23(25)27(36)29-33-26(22-11-10-21(31)16-24(22)32)28(37-29)19-6-8-20(30)9-7-19/h2-11,16,18H,12-15H2,1H3
InChIKeyYVKFXQFKLGYGAW-UHFFFAOYSA-N
MW598.32 g/mol
LogP8.11
Rot. Bonds6

About 1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone

1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone (PubChem CID 69459080) has the molecular formula C29H23BrCl2N2O3 and a molecular weight of 598.32 g/mol. Its IUPAC name is 1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone
PubChem CID69459080
Molecular FormulaC29H23BrCl2N2O3
Molecular Weight598.32 g/mol
Exact Mass596.03
IUPAC Name1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2ccccc2C(=O)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)o2)CC1
InChIInChI=1S/C29H23BrCl2N2O3/c1-17(35)18-12-14-34(15-13-18)25-5-3-2-4-23(25)27(36)29-33-26(22-11-10-21(31)16-24(22)32)28(37-29)19-6-8-20(30)9-7-19/h2-11,16,18H,12-15H2,1H3
InChIKeyYVKFXQFKLGYGAW-UHFFFAOYSA-N
XLogP8.11
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.32
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 11157056
6-(4-bromophenyl)-5-(2,4-dichlorophenyl)-2-methylpyridine-3-carboxylic acid
CID 69070859
ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate
CID 143206576
3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid
CID 3722338
2,4-dichloro-N-[1-[2-(cyclopropylmethylcarbamoyl)phenyl]piperidin-4-yl]benzamide
CID 42848150
1-(2-carboxyphenyl)piperidine-4-carboxylic acid
CID 82537864
1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 623279
bis[2-[4-(methylamino)piperidin-1-yl]phenyl]methanone
CID 152676242
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 42765128
2,5-dichloro-N-[2-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 4003180
5-(2,4-dichlorophenyl)-2-methylbenzoic acid
CID 65307021
2,4-dichloro-N-[2-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 3478464

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone (CID 69459080) is 1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone is CC(=O)C1CCN(c2ccccc2C(=O)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)o2)CC1.
What is the InChIKey of 1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone?
The InChIKey is YVKFXQFKLGYGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrCl2N2O3/c1-17(35)18-12-14-34(15-13-18)25-5-3-2-4-23(25)27(36)29-33-26(22-11-10-21(31)16-24(22)32)28(37-29)19-6-8-20(30)9-7-19/h2-11,16,18H,12-15H2,1H3.
What are the key properties of 1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone?
1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone has a molecular weight of 598.32 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[5-(4-bromophenyl)-4-(2,4-dichlorophenyl)-1,3-oxazole-2-carbonyl]phenyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 69459080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).