(4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide

C22H21F3N4O4 — CID 129273658

IUPAC(4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)cc([C@H]2OCN(C(=O)NCc3cncc4ccccc34)[C@H]2CO)n1
InChIInChI=1S/C22H21F3N4O4/c1-32-19-7-15(22(23,24)25)6-17(28-19)20-18(11-30)29(12-33-20)21(31)27-10-14-9-26-8-13-4-2-3-5-16(13)14/h2-9,18,20,30H,10-12H2,1H3,(H,27,31)/t18-,20+/m0/s1
InChIKeyWJRNZBVGAZPJJI-AZUAARDMSA-N
MW462.43 g/mol
LogP3.26
Rot. Bonds5

About (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide

(4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide (PubChem CID 129273658) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide
PubChem CID129273658
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name(4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)cc([C@H]2OCN(C(=O)NCc3cncc4ccccc34)[C@H]2CO)n1
InChIInChI=1S/C22H21F3N4O4/c1-32-19-7-15(22(23,24)25)6-17(28-19)20-18(11-30)29(12-33-20)21(31)27-10-14-9-26-8-13-4-2-3-5-16(13)14/h2-9,18,20,30H,10-12H2,1H3,(H,27,31)/t18-,20+/m0/s1
InChIKeyWJRNZBVGAZPJJI-AZUAARDMSA-N
XLogP3.26
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide (CID 129273658) is (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide is COc1cc(C(F)(F)F)cc([C@H]2OCN(C(=O)NCc3cncc4ccccc34)[C@H]2CO)n1.
What is the InChIKey of (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide?
The InChIKey is WJRNZBVGAZPJJI-AZUAARDMSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-32-19-7-15(22(23,24)25)6-17(28-19)20-18(11-30)29(12-33-20)21(31)27-10-14-9-26-8-13-4-2-3-5-16(13)14/h2-9,18,20,30H,10-12H2,1H3,(H,27,31)/t18-,20+/m0/s1.
What are the key properties of (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide?
(4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).