(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one

C24H18F6N2O3 — CID 118797940

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)CCc1cncc2ccccc12
InChIInChI=1S/C24H18F6N2O3/c1-13-21(16-8-17(23(25,26)27)10-18(9-16)24(28,29)30)35-22(34)32(13)20(33)7-6-15-12-31-11-14-4-2-3-5-19(14)15/h2-5,8-13,21H,6-7H2,1H3/t13-,21-/m0/s1
InChIKeyXWMRKUPNQVITEC-ZSEKCTLFSA-N
MW496.41 g/mol
LogP6.31
Rot. Bonds4

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one (PubChem CID 118797940) has the molecular formula C24H18F6N2O3 and a molecular weight of 496.41 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one
PubChem CID118797940
Molecular FormulaC24H18F6N2O3
Molecular Weight496.41 g/mol
Exact Mass496.12
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)CCc1cncc2ccccc12
InChIInChI=1S/C24H18F6N2O3/c1-13-21(16-8-17(23(25,26)27)10-18(9-16)24(28,29)30)35-22(34)32(13)20(33)7-6-15-12-31-11-14-4-2-3-5-19(14)15/h2-5,8-13,21H,6-7H2,1H3/t13-,21-/m0/s1
InChIKeyXWMRKUPNQVITEC-ZSEKCTLFSA-N
XLogP6.31
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 56.31
H-Bond Donors ≤ 50
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]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one (CID 118797940) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)CCc1cncc2ccccc12.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is XWMRKUPNQVITEC-ZSEKCTLFSA-N. The full InChI is InChI=1S/C24H18F6N2O3/c1-13-21(16-8-17(23(25,26)27)10-18(9-16)24(28,29)30)35-22(34)32(13)20(33)7-6-15-12-31-11-14-4-2-3-5-19(14)15/h2-5,8-13,21H,6-7H2,1H3/t13-,21-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 496.41 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 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]-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118797940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).