tert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate

C18H23F4N3O5 — CID 166470371

IUPACtert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(F)cc1C(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H23F4N3O5/c1-9(14(26)23-8-18(20,21)22)10-6-11(19)13(7-12(10)24-15(27)29-5)25-16(28)30-17(2,3)4/h6-7,9H,8H2,1-5H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyPSBWPELGDDFGIS-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate

tert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate (PubChem CID 166470371) has the molecular formula C18H23F4N3O5 and a molecular weight of 437.39 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate
PubChem CID166470371
Molecular FormulaC18H23F4N3O5
Molecular Weight437.39 g/mol
Exact Mass437.16
IUPAC Nametert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(F)cc1C(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H23F4N3O5/c1-9(14(26)23-8-18(20,21)22)10-6-11(19)13(7-12(10)24-15(27)29-5)25-16(28)30-17(2,3)4/h6-7,9H,8H2,1-5H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyPSBWPELGDDFGIS-UHFFFAOYSA-N
XLogP4.13
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate (CID 166470371) is tert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate is COC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(F)cc1C(C)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?
The InChIKey is PSBWPELGDDFGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4N3O5/c1-9(14(26)23-8-18(20,21)22)10-6-11(19)13(7-12(10)24-15(27)29-5)25-16(28)30-17(2,3)4/h6-7,9H,8H2,1-5H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?
tert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate has a molecular weight of 437.39 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-(methoxycarbonylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate is sourced from PubChem (CID 166470371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).