(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide

C22H18F6N2O5 — CID 129273654

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2c1OCCO2
InChIInChI=1S/C22H18F6N2O5/c1-11-17(13-7-14(21(23,24)25)9-15(8-13)22(26,27)28)35-20(32)30(11)19(31)29-10-12-3-2-4-16-18(12)34-6-5-33-16/h2-4,7-9,11,17H,5-6,10H2,1H3,(H,29,31)/t11-,17-/m0/s1
InChIKeyZDNKLJHREXINPA-GTNSWQLSSA-N
MW504.38 g/mol
LogP5.29
Rot. Bonds3

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129273654) has the molecular formula C22H18F6N2O5 and a molecular weight of 504.38 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129273654
Molecular FormulaC22H18F6N2O5
Molecular Weight504.38 g/mol
Exact Mass504.11
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2c1OCCO2
InChIInChI=1S/C22H18F6N2O5/c1-11-17(13-7-14(21(23,24)25)9-15(8-13)22(26,27)28)35-20(32)30(11)19(31)29-10-12-3-2-4-16-18(12)34-6-5-33-16/h2-4,7-9,11,17H,5-6,10H2,1H3,(H,29,31)/t11-,17-/m0/s1
InChIKeyZDNKLJHREXINPA-GTNSWQLSSA-N
XLogP5.29
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129273654) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2c1OCCO2.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is ZDNKLJHREXINPA-GTNSWQLSSA-N. The full InChI is InChI=1S/C22H18F6N2O5/c1-11-17(13-7-14(21(23,24)25)9-15(8-13)22(26,27)28)35-20(32)30(11)19(31)29-10-12-3-2-4-16-18(12)34-6-5-33-16/h2-4,7-9,11,17H,5-6,10H2,1H3,(H,29,31)/t11-,17-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 504.38 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).