N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C29H34ClF3N4O4 — CID 23629871

About N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 23629871) has the molecular formula C29H34ClF3N4O4 and a molecular weight of 595.06 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 23629871
• Molecular Formula: C29H34ClF3N4O4
• Molecular Weight: 595.06 g/mol
• Exact Mass: 594.22
• IUPAC Name: N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: CC[C@@H](NC(C)=O)c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)cn1C
• InChI: InChI=1S/C29H34ClF3N4O4/c1-5-24(34-18(3)39)27-36-25(16-37(27)4)20-8-6-19(7-9-20)14-22(12-13-38)35-28(40)21-10-11-26(23(30)15-21)41-17(2)29(31,32)33/h6-11,15-17,22,24,38H,5,12-14H2,1-4H3,(H,34,39)(H,35,40)/t17-,22-,24-/m1/s1
• InChIKey: GPCMXLBZSSLLCO-CUHUQNRHSA-N
• XLogP: 5.38
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.06
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 23629871) is N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CC[C@@H](NC(C)=O)c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)cn1C.

What is the InChIKey of N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is GPCMXLBZSSLLCO-CUHUQNRHSA-N. The full InChI is InChI=1S/C29H34ClF3N4O4/c1-5-24(34-18(3)39)27-36-25(16-37(27)4)20-8-6-19(7-9-20)14-22(12-13-38)35-28(40)21-10-11-26(23(30)15-21)41-17(2)29(31,32)33/h6-11,15-17,22,24,38H,5,12-14H2,1-4H3,(H,34,39)(H,35,40)/t17-,22-,24-/m1/s1.

What are the key properties of N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 595.06 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[2-[(1R)-1-acetamidopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 23629871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).