[(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

C20H19F3N4O5 — CID 90894921

IUPAC[(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
SMILESCCNC(=O)O[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/C20H19F3N4O5/c1-4-25-17(30)31-12-6-18(2)13-14(19(12,3)32-18)16(29)27(15(13)28)9-5-10(20(21,22)23)11(7-24)26-8-9/h5,8,12,28-29H,4,6H2,1-3H3,(H,25,30)/t12-,18-,19+/m1/s1
InChIKeyLROGBAZYQPNNKR-DPMMWBKBSA-N
MW452.39 g/mol
LogP3.15
Rot. Bonds3

About [(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

[(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 (PubChem CID 90894921) has the molecular formula C20H19F3N4O5 and a molecular weight of 452.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90894921
Molecular FormulaC20H19F3N4O5
Molecular Weight452.39 g/mol
Exact Mass452.13
IUPAC Name[(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
SMILESCCNC(=O)O[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/C20H19F3N4O5/c1-4-25-17(30)31-12-6-18(2)13-14(19(12,3)32-18)16(29)27(15(13)28)9-5-10(20(21,22)23)11(7-24)26-8-9/h5,8,12,28-29H,4,6H2,1-3H3,(H,25,30)/t12-,18-,19+/m1/s1
InChIKeyLROGBAZYQPNNKR-DPMMWBKBSA-N
XLogP3.15
TPSA129.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCNC(=O)O[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 [(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?
The InChIKey is LROGBAZYQPNNKR-DPMMWBKBSA-N. The full InChI is InChI=1S/C20H19F3N4O5/c1-4-25-17(30)31-12-6-18(2)13-14(19(12,3)32-18)16(29)27(15(13)28)9-5-10(20(21,22)23)11(7-24)26-8-9/h5,8,12,28-29H,4,6H2,1-3H3,(H,25,30)/t12-,18-,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 452.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90894921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).