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

C22H19F3N4O5 — CID 129249002

IUPAC(4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)cc([C@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)[C@H]2CO)n1
InChIInChI=1S/C22H19F3N4O5/c1-33-18-7-14(22(23,24)25)6-16(28-18)19-17(11-30)29(21(32)34-19)20(31)27-10-13-9-26-8-12-4-2-3-5-15(12)13/h2-9,17,19,30H,10-11H2,1H3,(H,27,31)/t17-,19+/m0/s1
InChIKeyNMJJEAMGZDXCEE-PKOBYXMFSA-N
MW476.41 g/mol
LogP3.42
Rot. Bonds5

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

(4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129249002) has the molecular formula C22H19F3N4O5 and a molecular weight of 476.41 g/mol. Its IUPAC name is (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129249002
Molecular FormulaC22H19F3N4O5
Molecular Weight476.41 g/mol
Exact Mass476.13
IUPAC Name(4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)cc([C@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)[C@H]2CO)n1
InChIInChI=1S/C22H19F3N4O5/c1-33-18-7-14(22(23,24)25)6-16(28-18)19-17(11-30)29(21(32)34-19)20(31)27-10-13-9-26-8-12-4-2-3-5-15(12)13/h2-9,17,19,30H,10-11H2,1H3,(H,27,31)/t17-,19+/m0/s1
InChIKeyNMJJEAMGZDXCEE-PKOBYXMFSA-N
XLogP3.42
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129249002) is (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-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]-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-3-carboxamide is COc1cc(C(F)(F)F)cc([C@H]2OC(=O)N(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]-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is NMJJEAMGZDXCEE-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H19F3N4O5/c1-33-18-7-14(22(23,24)25)6-16(28-18)19-17(11-30)29(21(32)34-19)20(31)27-10-13-9-26-8-12-4-2-3-5-15(12)13/h2-9,17,19,30H,10-11H2,1H3,(H,27,31)/t17-,19+/m0/s1.
What are the key properties of (4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5S)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 476.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129249002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).