N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide

C21H21F3N4O4 — CID 90770038

IUPACN-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2cnc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H21F3N4O4/c1-9(2)16(29)27-13-6-19(3)14-15(20(13,4)32-19)18(31)28(17(14)30)10-5-11(21(22,23)24)12(7-25)26-8-10/h5,8-9,13,30-31H,6H2,1-4H3,(H,27,29)/t13-,19-,20+/m1/s1
InChIKeyDAYGQFGEYRGZRM-GBLZOACLSA-N
MW450.42 g/mol
LogP3.18
Rot. Bonds3

About N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide

N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide (PubChem CID 90770038) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide
PubChem CID90770038
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC NameN-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2cnc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H21F3N4O4/c1-9(2)16(29)27-13-6-19(3)14-15(20(13,4)32-19)18(31)28(17(14)30)10-5-11(21(22,23)24)12(7-25)26-8-10/h5,8-9,13,30-31H,6H2,1-4H3,(H,27,29)/t13-,19-,20+/m1/s1
InChIKeyDAYGQFGEYRGZRM-GBLZOACLSA-N
XLogP3.18
TPSA120.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide with MolForge

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Related Compounds

N-[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]propanamide
CID 90686942
propyl N-[(4S,5S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
CID 90696755
(1-methylpiperidin-4-yl) N-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
CID 90707668
1-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-3-phenylurea
CID 90714621
pyridin-4-ylmethyl N-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
CID 90719533
4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90755730
N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]propanamide
CID 90801904
ethyl N-[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
CID 90817763
pyridin-4-ylmethyl N-[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
CID 90828551
ethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
CID 90864976
[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate
CID 90894921
propyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
CID 90910287

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide?
The IUPAC name of N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide (CID 90770038) is N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide is CC(C)C(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2cnc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide?
The InChIKey is DAYGQFGEYRGZRM-GBLZOACLSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-9(2)16(29)27-13-6-19(3)14-15(20(13,4)32-19)18(31)28(17(14)30)10-5-11(21(22,23)24)12(7-25)26-8-10/h5,8-9,13,30-31H,6H2,1-4H3,(H,27,29)/t13-,19-,20+/m1/s1.
What are the key properties of N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide?
N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide has a molecular weight of 450.42 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide is sourced from PubChem (CID 90770038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).