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

C25H21F3N4O5 — CID 90719533

IUPACpyridin-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
SMILESC[C@@]12O[C@@](C)(C[C@H]1NC(=O)OCc1ccncc1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H21F3N4O5/c1-23-10-17(31-22(35)36-12-13-5-7-30-8-6-13)24(2,37-23)19-18(23)20(33)32(21(19)34)15-4-3-14(11-29)16(9-15)25(26,27)28/h3-9,17,33-34H,10,12H2,1-2H3,(H,31,35)/t17-,23+,24-/m1/s1
InChIKeyJLFJFCYDGZQTBI-GAZXMLTASA-N
MW514.46 g/mol
LogP4.33
Rot. Bonds4

About 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

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 (PubChem CID 90719533) has the molecular formula C25H21F3N4O5 and a molecular weight of 514.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepyridin-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
PubChem CID90719533
Molecular FormulaC25H21F3N4O5
Molecular Weight514.46 g/mol
Exact Mass514.15
IUPAC Namepyridin-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
SMILESC[C@@]12O[C@@](C)(C[C@H]1NC(=O)OCc1ccncc1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H21F3N4O5/c1-23-10-17(31-22(35)36-12-13-5-7-30-8-6-13)24(2,37-23)19-18(23)20(33)32(21(19)34)15-4-3-14(11-29)16(9-15)25(26,27)28/h3-9,17,33-34H,10,12H2,1-2H3,(H,31,35)/t17-,23+,24-/m1/s1
InChIKeyJLFJFCYDGZQTBI-GAZXMLTASA-N
XLogP4.33
TPSA129.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12O[C@@](C)(C[C@H]1NC(=O)OCc1ccncc1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 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?
The InChIKey is JLFJFCYDGZQTBI-GAZXMLTASA-N. The full InChI is InChI=1S/C25H21F3N4O5/c1-23-10-17(31-22(35)36-12-13-5-7-30-8-6-13)24(2,37-23)19-18(23)20(33)32(21(19)34)15-4-3-14(11-29)16(9-15)25(26,27)28/h3-9,17,33-34H,10,12H2,1-2H3,(H,31,35)/t17-,23+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 514.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90719533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).