tert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate

C23H25FN4O4 — CID 25232592

IUPACtert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate
SMILESCOc1cc(F)c(C(C#N)Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)cc1OC
InChIInChI=1S/C23H25FN4O4/c1-23(2,3)32-22(29)27-13-15-8-16(7-6-14(15)11-25)28-19(12-26)17-9-20(30-4)21(31-5)10-18(17)24/h6-10,19,28H,13H2,1-5H3,(H,27,29)
InChIKeyMKWSSHQLZRMMJO-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate

tert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate (PubChem CID 25232592) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is tert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate
PubChem CID25232592
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Nametert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate
SMILESCOc1cc(F)c(C(C#N)Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)cc1OC
InChIInChI=1S/C23H25FN4O4/c1-23(2,3)32-22(29)27-13-15-8-16(7-6-14(15)11-25)28-19(12-26)17-9-20(30-4)21(31-5)10-18(17)24/h6-10,19,28H,13H2,1-5H3,(H,27,29)
InChIKeyMKWSSHQLZRMMJO-UHFFFAOYSA-N
XLogP4.42
TPSA116.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate (CID 25232592) is tert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate is COc1cc(F)c(C(C#N)Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)cc1OC.
What is the InChIKey of tert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate?
The InChIKey is MKWSSHQLZRMMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-23(2,3)32-22(29)27-13-15-8-16(7-6-14(15)11-25)28-19(12-26)17-9-20(30-4)21(31-5)10-18(17)24/h6-10,19,28H,13H2,1-5H3,(H,27,29).
What are the key properties of tert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate has a molecular weight of 440.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-cyano-5-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 25232592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).