3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C29H35ClF3N5O4 — CID 68555039

About 3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 68555039) has the molecular formula C29H35ClF3N5O4 and a molecular weight of 610.08 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 68555039
• Molecular Formula: C29H35ClF3N5O4
• Molecular Weight: 610.08 g/mol
• Exact Mass: 609.23
• IUPAC Name: 3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: CNCC(=O)NC[C@H](Cc1ccc(-c2cn(C)c(C(C)(C)O)n2)cc1)NC(=O)c1ccc(O[C@H](C)C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C29H35ClF3N5O4/c1-17(29(31,32)33)42-24-11-10-20(13-22(24)30)26(40)36-21(14-35-25(39)15-34-4)12-18-6-8-19(9-7-18)23-16-38(5)27(37-23)28(2,3)41/h6-11,13,16-17,21,34,41H,12,14-15H2,1-5H3,(H,35,39)(H,36,40)/t17-,21+/m1/s1
• InChIKey: VNKAITABVPCWRO-UTKZUKDTSA-N
• XLogP: 3.97
• TPSA: 117.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.08
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of 3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 68555039) is 3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for 3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for 3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CNCC(=O)NC[C@H](Cc1ccc(-c2cn(C)c(C(C)(C)O)n2)cc1)NC(=O)c1ccc(O[C@H](C)C(F)(F)F)c(Cl)c1.

What is the InChIKey of 3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is VNKAITABVPCWRO-UTKZUKDTSA-N. The full InChI is InChI=1S/C29H35ClF3N5O4/c1-17(29(31,32)33)42-24-11-10-20(13-22(24)30)26(40)36-21(14-35-25(39)15-34-4)12-18-6-8-19(9-7-18)23-16-38(5)27(37-23)28(2,3)41/h6-11,13,16-17,21,34,41H,12,14-15H2,1-5H3,(H,35,39)(H,36,40)/t17-,21+/m1/s1.

What are the key properties of 3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 610.08 g/mol, XLogP of 3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 68555039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).