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

C23H17F6N3O3 — CID 129249015

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-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)NCc1cncc2ccccc12
InChIInChI=1S/C23H17F6N3O3/c1-12-19(14-6-16(22(24,25)26)8-17(7-14)23(27,28)29)35-21(34)32(12)20(33)31-11-15-10-30-9-13-4-2-3-5-18(13)15/h2-10,12,19H,11H2,1H3,(H,31,33)/t12-,19-/m0/s1
InChIKeyLZLHIZZSGBWREX-BUXKBTBVSA-N
MW497.40 g/mol
LogP6.06
Rot. Bonds3

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129249015) has the molecular formula C23H17F6N3O3 and a molecular weight of 497.40 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129249015
Molecular FormulaC23H17F6N3O3
Molecular Weight497.40 g/mol
Exact Mass497.12
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-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)NCc1cncc2ccccc12
InChIInChI=1S/C23H17F6N3O3/c1-12-19(14-6-16(22(24,25)26)8-17(7-14)23(27,28)29)35-21(34)32(12)20(33)31-11-15-10-30-9-13-4-2-3-5-18(13)15/h2-10,12,19H,11H2,1H3,(H,31,33)/t12-,19-/m0/s1
InChIKeyLZLHIZZSGBWREX-BUXKBTBVSA-N
XLogP6.06
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129249015) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-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-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-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)NCc1cncc2ccccc12.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is LZLHIZZSGBWREX-BUXKBTBVSA-N. The full InChI is InChI=1S/C23H17F6N3O3/c1-12-19(14-6-16(22(24,25)26)8-17(7-14)23(27,28)29)35-21(34)32(12)20(33)31-11-15-10-30-9-13-4-2-3-5-18(13)15/h2-10,12,19H,11H2,1H3,(H,31,33)/t12-,19-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 497.40 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129249015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).