(5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide

C24H19F6N3O3 — CID 129273665

IUPAC(5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide
SMILESC[C@H]1CN(C(=O)NCc2cncc3ccccc23)C(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H19F6N3O3/c1-13-12-33(21(34)32-11-16-10-31-9-14-4-2-3-5-19(14)16)22(35)36-20(13)15-6-17(23(25,26)27)8-18(7-15)24(28,29)30/h2-10,13,20H,11-12H2,1H3,(H,32,34)/t13-,20-/m0/s1
InChIKeyBVPOGDVQDKYHSA-RBZFPXEDSA-N
MW511.42 g/mol
LogP6.31
Rot. Bonds3

About (5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide

(5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide (PubChem CID 129273665) has the molecular formula C24H19F6N3O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is (5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide.

Molecular Properties

Compound Name(5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide
PubChem CID129273665
Molecular FormulaC24H19F6N3O3
Molecular Weight511.42 g/mol
Exact Mass511.13
IUPAC Name(5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide
SMILESC[C@H]1CN(C(=O)NCc2cncc3ccccc23)C(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H19F6N3O3/c1-13-12-33(21(34)32-11-16-10-31-9-14-4-2-3-5-19(14)16)22(35)36-20(13)15-6-17(23(25,26)27)8-18(7-15)24(28,29)30/h2-10,13,20H,11-12H2,1H3,(H,32,34)/t13-,20-/m0/s1
InChIKeyBVPOGDVQDKYHSA-RBZFPXEDSA-N
XLogP6.31
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide
CID 129249035
(5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide
CID 161214330
(5R,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide
CID 161153892
(4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 155059165
5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 129273464
(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,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-(fluoromethyl)-5-(trifluoromethyl)phenyl]-N-[[2-(2-hydroxyethylamino)-3-pyridinyl]methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
CID 129273428
(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
5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one
CID 144726314

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide?
The IUPAC name of (5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide (CID 129273665) is (5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide.
What is the SMILES notation for (5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide?
The canonical SMILES for (5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide is C[C@H]1CN(C(=O)NCc2cncc3ccccc23)C(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide?
The InChIKey is BVPOGDVQDKYHSA-RBZFPXEDSA-N. The full InChI is InChI=1S/C24H19F6N3O3/c1-13-12-33(21(34)32-11-16-10-31-9-14-4-2-3-5-19(14)16)22(35)36-20(13)15-6-17(23(25,26)27)8-18(7-15)24(28,29)30/h2-10,13,20H,11-12H2,1H3,(H,32,34)/t13-,20-/m0/s1.
What are the key properties of (5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide?
(5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide has a molecular weight of 511.42 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide is sourced from PubChem (CID 129273665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).