(2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid

C22H18BrF2NO3 — CID 118011220

IUPAC(2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC[C@H]1c1oc(-c2ccc(F)c(F)c2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C22H18BrF2NO3/c23-14-8-5-12(6-9-14)19-20(15-3-1-2-4-16(15)22(27)28)29-21(26-19)13-7-10-17(24)18(25)11-13/h5-11,15-16H,1-4H2,(H,27,28)/t15-,16?/m1/s1
InChIKeyHAIKUJQQPJYGPX-AAFJCEBUSA-N
MW462.29 g/mol
LogP6.41
Rot. Bonds4

About (2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid

(2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 118011220) has the molecular formula C22H18BrF2NO3 and a molecular weight of 462.29 g/mol. Its IUPAC name is (2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid
PubChem CID118011220
Molecular FormulaC22H18BrF2NO3
Molecular Weight462.29 g/mol
Exact Mass461.04
IUPAC Name(2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC[C@H]1c1oc(-c2ccc(F)c(F)c2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C22H18BrF2NO3/c23-14-8-5-12(6-9-14)19-20(15-3-1-2-4-16(15)22(27)28)29-21(26-19)13-7-10-17(24)18(25)11-13/h5-11,15-16H,1-4H2,(H,27,28)/t15-,16?/m1/s1
InChIKeyHAIKUJQQPJYGPX-AAFJCEBUSA-N
XLogP6.41
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.29
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of (2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid (CID 118011220) is (2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC[C@H]1c1oc(-c2ccc(F)c(F)c2)nc1-c1ccc(Br)cc1.
What is the InChIKey of (2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is HAIKUJQQPJYGPX-AAFJCEBUSA-N. The full InChI is InChI=1S/C22H18BrF2NO3/c23-14-8-5-12(6-9-14)19-20(15-3-1-2-4-16(15)22(27)28)29-21(26-19)13-7-10-17(24)18(25)11-13/h5-11,15-16H,1-4H2,(H,27,28)/t15-,16?/m1/s1.
What are the key properties of (2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid?
(2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 462.29 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118011220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).