(4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide

C21H18F3N5O4 — CID 129249004

IUPAC(4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)nc([C@@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)[C@H]2C)n1
InChIInChI=1S/C21H18F3N5O4/c1-11-17(18-27-15(21(22,23)24)7-16(28-18)32-2)33-20(31)29(11)19(30)26-10-13-9-25-8-12-5-3-4-6-14(12)13/h3-9,11,17H,10H2,1-2H3,(H,26,30)/t11-,17+/m0/s1
InChIKeyFBTDMHHMAMJOHU-APPDUMDISA-N
MW461.40 g/mol
LogP3.84
Rot. Bonds4

About (4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide

(4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129249004) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is (4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129249004
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name(4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)nc([C@@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)[C@H]2C)n1
InChIInChI=1S/C21H18F3N5O4/c1-11-17(18-27-15(21(22,23)24)7-16(28-18)32-2)33-20(31)29(11)19(30)26-10-13-9-25-8-12-5-3-4-6-14(12)13/h3-9,11,17H,10H2,1-2H3,(H,26,30)/t11-,17+/m0/s1
InChIKeyFBTDMHHMAMJOHU-APPDUMDISA-N
XLogP3.84
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129249004) is (4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide is COc1cc(C(F)(F)F)nc([C@@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)[C@H]2C)n1.
What is the InChIKey of (4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is FBTDMHHMAMJOHU-APPDUMDISA-N. The full InChI is InChI=1S/C21H18F3N5O4/c1-11-17(18-27-15(21(22,23)24)7-16(28-18)32-2)33-20(31)29(11)19(30)26-10-13-9-25-8-12-5-3-4-6-14(12)13/h3-9,11,17H,10H2,1-2H3,(H,26,30)/t11-,17+/m0/s1.
What are the key properties of (4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 461.40 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-N-(isoquinolin-4-ylmethyl)-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129249004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).