tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate

C20H20Cl2FN3O4 — CID 162469173

IUPACtert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1C(=O)c1ncccc1F
InChIInChI=1S/C20H20Cl2FN3O4/c1-10(25-19(29)30-20(2,3)4)18(28)26-13-8-7-11(21)15(22)14(13)17(27)16-12(23)6-5-9-24-16/h5-10H,1-4H3,(H,25,29)(H,26,28)/t10-/m0/s1
InChIKeyMGDVMUFTOTWVJC-JTQLQIEISA-N
MW456.30 g/mol
LogP4.61
Rot. Bonds5

About tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 162469173) has the molecular formula C20H20Cl2FN3O4 and a molecular weight of 456.30 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
PubChem CID162469173
Molecular FormulaC20H20Cl2FN3O4
Molecular Weight456.30 g/mol
Exact Mass455.08
IUPAC Nametert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1C(=O)c1ncccc1F
InChIInChI=1S/C20H20Cl2FN3O4/c1-10(25-19(29)30-20(2,3)4)18(28)26-13-8-7-11(21)15(22)14(13)17(27)16-12(23)6-5-9-24-16/h5-10H,1-4H3,(H,25,29)(H,26,28)/t10-/m0/s1
InChIKeyMGDVMUFTOTWVJC-JTQLQIEISA-N
XLogP4.61
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate (CID 162469173) is tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1C(=O)c1ncccc1F.
What is the InChIKey of tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MGDVMUFTOTWVJC-JTQLQIEISA-N. The full InChI is InChI=1S/C20H20Cl2FN3O4/c1-10(25-19(29)30-20(2,3)4)18(28)26-13-8-7-11(21)15(22)14(13)17(27)16-12(23)6-5-9-24-16/h5-10H,1-4H3,(H,25,29)(H,26,28)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 456.30 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162469173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).