tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane

C24H32ClF4N3O3 — CID 144796070

About tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane

tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane (PubChem CID 144796070) has the molecular formula C24H32ClF4N3O3 and a molecular weight of 521.98 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane
• PubChem CID: 144796070
• Molecular Formula: C24H32ClF4N3O3
• Molecular Weight: 521.98 g/mol
• Exact Mass: 521.21
• IUPAC Name: tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane
• SMILES: CC.CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1
• InChI: InChI=1S/C22H26ClF4N3O3.C2H6/c1-19(2,3)33-18(31)30-20(4,5)13-9-16(12-6-7-15(24)14(23)8-12)29-17(10-13)21(32,11-28)22(25,26)27;1-2/h6-10,32H,11,28H2,1-5H3,(H,30,31);1-2H3
• InChIKey: APGDTXYLQYEXRD-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 97.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.98
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane?

The IUPAC name of tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane (CID 144796070) is tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane is CC.CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane?

The InChIKey is APGDTXYLQYEXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF4N3O3.C2H6/c1-19(2,3)33-18(31)30-20(4,5)13-9-16(12-6-7-15(24)14(23)8-12)29-17(10-13)21(32,11-28)22(25,26)27;1-2/h6-10,32H,11,28H2,1-5H3,(H,30,31);1-2H3.

What are the key properties of tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane?

tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane has a molecular weight of 521.98 g/mol, XLogP of 6.04, 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-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane is sourced from PubChem (CID 144796070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).