N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide

C25H22ClF4N3O3 — CID 134322933

About N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 134322933) has the molecular formula C25H22ClF4N3O3 and a molecular weight of 523.91 g/mol. Its IUPAC name is N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 134322933
• Molecular Formula: C25H22ClF4N3O3
• Molecular Weight: 523.91 g/mol
• Exact Mass: 523.13
• IUPAC Name: N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC(C)(N)c1cc(-c2ccc(F)c(Cl)c2)nc(C(CNC(=O)c2ccc3c(c2)OCO3)C(F)(F)F)c1
• InChI: InChI=1S/C25H22ClF4N3O3/c1-24(2,31)15-9-19(13-3-5-18(27)17(26)7-13)33-20(10-15)16(25(28,29)30)11-32-23(34)14-4-6-21-22(8-14)36-12-35-21/h3-10,16H,11-12,31H2,1-2H3,(H,32,34)
• InChIKey: MGWXERIOUKXSJB-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 86.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.91
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide (CID 134322933) is N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide is CC(C)(N)c1cc(-c2ccc(F)c(Cl)c2)nc(C(CNC(=O)c2ccc3c(c2)OCO3)C(F)(F)F)c1.

What is the InChIKey of N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is MGWXERIOUKXSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N3O3/c1-24(2,31)15-9-19(13-3-5-18(27)17(26)7-13)33-20(10-15)16(25(28,29)30)11-32-23(34)14-4-6-21-22(8-14)36-12-35-21/h3-10,16H,11-12,31H2,1-2H3,(H,32,34).

What are the key properties of N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide?

N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 523.91 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 134322933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).