tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate

C21H20ClF2IN2O4 — CID 162469182

IUPACtert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(I)c(Cl)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C21H20ClF2IN2O4/c1-10(26-20(30)31-21(2,3)4)19(29)27-14-9-8-13(25)17(22)16(14)18(28)15-11(23)6-5-7-12(15)24/h5-10H,1-4H3,(H,26,30)(H,27,29)/t10-/m0/s1
InChIKeyLPFVSDWGDRLZIN-JTQLQIEISA-N
MW564.75 g/mol
LogP5.31
Rot. Bonds5

About tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate (PubChem CID 162469182) has the molecular formula C21H20ClF2IN2O4 and a molecular weight of 564.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate
PubChem CID162469182
Molecular FormulaC21H20ClF2IN2O4
Molecular Weight564.75 g/mol
Exact Mass564.01
IUPAC Nametert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(I)c(Cl)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C21H20ClF2IN2O4/c1-10(26-20(30)31-21(2,3)4)19(29)27-14-9-8-13(25)17(22)16(14)18(28)15-11(23)6-5-7-12(15)24/h5-10H,1-4H3,(H,26,30)(H,27,29)/t10-/m0/s1
InChIKeyLPFVSDWGDRLZIN-JTQLQIEISA-N
XLogP5.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate (CID 162469182) is tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(I)c(Cl)c1C(=O)c1c(F)cccc1F.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LPFVSDWGDRLZIN-JTQLQIEISA-N. The full InChI is InChI=1S/C21H20ClF2IN2O4/c1-10(26-20(30)31-21(2,3)4)19(29)27-14-9-8-13(25)17(22)16(14)18(28)15-11(23)6-5-7-12(15)24/h5-10H,1-4H3,(H,26,30)(H,27,29)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 564.75 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162469182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).