4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide

C27H27ClF4N4O4 — CID 144796341

About 4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide

4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide (PubChem CID 144796341) has the molecular formula C27H27ClF4N4O4 and a molecular weight of 582.98 g/mol. Its IUPAC name is 4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide
• PubChem CID: 144796341
• Molecular Formula: C27H27ClF4N4O4
• Molecular Weight: 582.98 g/mol
• Exact Mass: 582.17
• IUPAC Name: 4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1NC(C)=O
• InChI: InChI=1S/C27H27ClF4N4O4/c1-14(37)35-20-8-6-16(10-22(20)40-4)24(38)34-13-26(39,27(30,31)32)23-12-17(25(2,3)33)11-21(36-23)15-5-7-19(29)18(28)9-15/h5-12,39H,13,33H2,1-4H3,(H,34,38)(H,35,37)/t26-/m0/s1
• InChIKey: WXRJPLRNXKFKAS-SANMLTNESA-N
• XLogP: 4.88
• TPSA: 126.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.98
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide?

The IUPAC name of 4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide (CID 144796341) is 4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide.

What is the SMILES notation for 4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide?

The canonical SMILES for 4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide is COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1NC(C)=O.

What is the InChIKey of 4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide?

The InChIKey is WXRJPLRNXKFKAS-SANMLTNESA-N. The full InChI is InChI=1S/C27H27ClF4N4O4/c1-14(37)35-20-8-6-16(10-22(20)40-4)24(38)34-13-26(39,27(30,31)32)23-12-17(25(2,3)33)11-21(36-23)15-5-7-19(29)18(28)9-15/h5-12,39H,13,33H2,1-4H3,(H,34,38)(H,35,37)/t26-/m0/s1.

What are the key properties of 4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide?

4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide has a molecular weight of 582.98 g/mol, XLogP of 4.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide is sourced from PubChem (CID 144796341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).