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

C20H19F3N4O4 — CID 90801904

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]propanamide
SMILESCCC(=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/C20H19F3N4O4/c1-4-13(28)26-12-6-18(2)14-15(19(12,3)31-18)17(30)27(16(14)29)9-5-10(20(21,22)23)11(7-24)25-8-9/h5,8,12,29-30H,4,6H2,1-3H3,(H,26,28)/t12-,18-,19+/m1/s1
InChIKeyQKWFHXMFGSUTOZ-DPMMWBKBSA-N
MW436.39 g/mol
LogP2.93
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]propanamide

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 (PubChem CID 90801904) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 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]propanamide.

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]propanamide
PubChem CID90801904
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
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]propanamide
SMILESCCC(=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/C20H19F3N4O4/c1-4-13(28)26-12-6-18(2)14-15(19(12,3)31-18)17(30)27(16(14)29)9-5-10(20(21,22)23)11(7-24)25-8-9/h5,8,12,29-30H,4,6H2,1-3H3,(H,26,28)/t12-,18-,19+/m1/s1
InChIKeyQKWFHXMFGSUTOZ-DPMMWBKBSA-N
XLogP2.93
TPSA120.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]propanamide?
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]propanamide (CID 90801904) 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]propanamide.
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]propanamide?
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]propanamide is CCC(=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]propanamide?
The InChIKey is QKWFHXMFGSUTOZ-DPMMWBKBSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-4-13(28)26-12-6-18(2)14-15(19(12,3)31-18)17(30)27(16(14)29)9-5-10(20(21,22)23)11(7-24)25-8-9/h5,8,12,29-30H,4,6H2,1-3H3,(H,26,28)/t12-,18-,19+/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]propanamide?
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 has a molecular weight of 436.39 g/mol, XLogP of 2.93, 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]propanamide is sourced from PubChem (CID 90801904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).