5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide

C23H19F4N3O4 — CID 129273464

IUPAC5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESO=C(NCc1cncc2ccccc12)N1C(=O)OC(c2cc(F)cc(C(F)(F)F)c2)C1CCO
InChIInChI=1S/C23H19F4N3O4/c24-17-8-14(7-16(9-17)23(25,26)27)20-19(5-6-31)30(22(33)34-20)21(32)29-12-15-11-28-10-13-3-1-2-4-18(13)15/h1-4,7-11,19-20,31H,5-6,12H2,(H,29,32)
InChIKeySQVXXPRZXGOHJR-UHFFFAOYSA-N
MW477.41 g/mol
LogP4.55
Rot. Bonds5

About 5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide

5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129273464) has the molecular formula C23H19F4N3O4 and a molecular weight of 477.41 g/mol. Its IUPAC name is 5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129273464
Molecular FormulaC23H19F4N3O4
Molecular Weight477.41 g/mol
Exact Mass477.13
IUPAC Name5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESO=C(NCc1cncc2ccccc12)N1C(=O)OC(c2cc(F)cc(C(F)(F)F)c2)C1CCO
InChIInChI=1S/C23H19F4N3O4/c24-17-8-14(7-16(9-17)23(25,26)27)20-19(5-6-31)30(22(33)34-20)21(32)29-12-15-11-28-10-13-3-1-2-4-18(13)15/h1-4,7-11,19-20,31H,5-6,12H2,(H,29,32)
InChIKeySQVXXPRZXGOHJR-UHFFFAOYSA-N
XLogP4.55
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 155059165
6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide
CID 129249035
(5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide
CID 129273665
(5R,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide
CID 161153892
(5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide
CID 161214330
(4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one
CID 163658927
(4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-N-(1,6-naphthyridin-8-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 157075836
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one
CID 118797938
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-N-(1,6-naphthyridin-8-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-4-methyl-3-[3-(2-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxamide;methane
CID 157075834
(4S,5S)-4-(hydroxymethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-N-[(1-methyl-2H-1,6-naphthyridin-8-yl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide
CID 145335568
(4S,5R)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-N-[[2-(2-hydroxyethylamino)-3-pyridinyl]methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
CID 129273428
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 129249018

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of 5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129273464) is 5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for 5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for 5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is O=C(NCc1cncc2ccccc12)N1C(=O)OC(c2cc(F)cc(C(F)(F)F)c2)C1CCO.
What is the InChIKey of 5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is SQVXXPRZXGOHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O4/c24-17-8-14(7-16(9-17)23(25,26)27)20-19(5-6-31)30(22(33)34-20)21(32)29-12-15-11-28-10-13-3-1-2-4-18(13)15/h1-4,7-11,19-20,31H,5-6,12H2,(H,29,32).
What are the key properties of 5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 477.41 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).