DAXPRLCJHDBRND-UHFFFAOYSA-N

C24H19Cl2F6N3O3 — CID 25216461

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C24H19Cl2F6N3O3/c1-12-6-13(2-3-17(12)19(36)34-21(4-5-21)20(37)33-11-23(27,28)29)18-10-22(38-35-18,24(30,31)32)14-7-15(25)9-16(26)8-14/h2-3,6-9H,4-5,10-11H2,1H3,(H,33,37)(H,34,36)
InChIKeyDAXPRLCJHDBRND-UHFFFAOYSA-N
MW582.33 g/mol
LogP5.82
Rot. Bonds6

About DAXPRLCJHDBRND-UHFFFAOYSA-N

DAXPRLCJHDBRND-UHFFFAOYSA-N (PubChem CID 25216461) has the molecular formula C24H19Cl2F6N3O3 and a molecular weight of 582.33 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide.

Molecular Properties

Compound NameDAXPRLCJHDBRND-UHFFFAOYSA-N
PubChem CID25216461
Molecular FormulaC24H19Cl2F6N3O3
Molecular Weight582.33 g/mol
Exact Mass581.07
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C24H19Cl2F6N3O3/c1-12-6-13(2-3-17(12)19(36)34-21(4-5-21)20(37)33-11-23(27,28)29)18-10-22(38-35-18,24(30,31)32)14-7-15(25)9-16(26)8-14/h2-3,6-9H,4-5,10-11H2,1H3,(H,33,37)(H,34,36)
InChIKeyDAXPRLCJHDBRND-UHFFFAOYSA-N
XLogP5.82
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.33
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of DAXPRLCJHDBRND-UHFFFAOYSA-N?
The IUPAC name of DAXPRLCJHDBRND-UHFFFAOYSA-N (CID 25216461) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide.
What is the SMILES notation for DAXPRLCJHDBRND-UHFFFAOYSA-N?
The canonical SMILES for DAXPRLCJHDBRND-UHFFFAOYSA-N is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1(C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of DAXPRLCJHDBRND-UHFFFAOYSA-N?
The InChIKey is DAXPRLCJHDBRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F6N3O3/c1-12-6-13(2-3-17(12)19(36)34-21(4-5-21)20(37)33-11-23(27,28)29)18-10-22(38-35-18,24(30,31)32)14-7-15(25)9-16(26)8-14/h2-3,6-9H,4-5,10-11H2,1H3,(H,33,37)(H,34,36).
What are the key properties of DAXPRLCJHDBRND-UHFFFAOYSA-N?
DAXPRLCJHDBRND-UHFFFAOYSA-N has a molecular weight of 582.33 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for DAXPRLCJHDBRND-UHFFFAOYSA-N is sourced from PubChem (CID 25216461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).