5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one

C22H17Cl2F6NO3 — CID 58319541

IUPAC5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESCCC(=O)CCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F
InChIInChI=1S/C22H17Cl2F6NO3/c1-2-17(32)6-4-12-3-5-16(10-18(12)21(25,26)27)31-11-20(22(28,29)30,34-19(31)33)13-7-14(23)9-15(24)8-13/h3,5,7-10H,2,4,6,11H2,1H3
InChIKeyAOJMLJUJTWILKT-UHFFFAOYSA-N
MW528.28 g/mol
LogP7.34
Rot. Bonds6

About 5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one

5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 58319541) has the molecular formula C22H17Cl2F6NO3 and a molecular weight of 528.28 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
PubChem CID58319541
Molecular FormulaC22H17Cl2F6NO3
Molecular Weight528.28 g/mol
Exact Mass527.05
IUPAC Name5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESCCC(=O)CCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F
InChIInChI=1S/C22H17Cl2F6NO3/c1-2-17(32)6-4-12-3-5-16(10-18(12)21(25,26)27)31-11-20(22(28,29)30,34-19(31)33)13-7-14(23)9-15(24)8-13/h3,5,7-10H,2,4,6,11H2,1H3
InChIKeyAOJMLJUJTWILKT-UHFFFAOYSA-N
XLogP7.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.28
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one (CID 58319541) is 5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one is CCC(=O)CCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The InChIKey is AOJMLJUJTWILKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F6NO3/c1-2-17(32)6-4-12-3-5-16(10-18(12)21(25,26)27)31-11-20(22(28,29)30,34-19(31)33)13-7-14(23)9-15(24)8-13/h3,5,7-10H,2,4,6,11H2,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 528.28 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 58319541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).