tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate

C21H22ClF2N3O4 — CID 59841047

IUPACtert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C21H22ClF2N3O4/c1-11(25-20(30)31-21(2,3)4)18(28)27-16-7-5-6-15(22)17(16)19(29)26-14-9-12(23)8-13(24)10-14/h5-11H,1-4H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyJPHKGGYNRMICTQ-UHFFFAOYSA-N
MW453.87 g/mol
LogP4.72
Rot. Bonds5

About tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 59841047) has the molecular formula C21H22ClF2N3O4 and a molecular weight of 453.87 g/mol. Its IUPAC name is tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID59841047
Molecular FormulaC21H22ClF2N3O4
Molecular Weight453.87 g/mol
Exact Mass453.13
IUPAC Nametert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C21H22ClF2N3O4/c1-11(25-20(30)31-21(2,3)4)18(28)27-16-7-5-6-15(22)17(16)19(29)26-14-9-12(23)8-13(24)10-14/h5-11H,1-4H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyJPHKGGYNRMICTQ-UHFFFAOYSA-N
XLogP4.72
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate (CID 59841047) is tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is JPHKGGYNRMICTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O4/c1-11(25-20(30)31-21(2,3)4)18(28)27-16-7-5-6-15(22)17(16)19(29)26-14-9-12(23)8-13(24)10-14/h5-11H,1-4H3,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 453.87 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-chloro-2-[(3,5-difluorophenyl)carbamoyl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59841047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).