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

C28H32ClF3N4O5 — CID 23629894

About N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-hydroxyethyl]-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-acetamido-2-hydroxyethyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 23629894) has the molecular formula C28H32ClF3N4O5 and a molecular weight of 597.03 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-hydroxyethyl]-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-acetamido-2-hydroxyethyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 23629894
• Molecular Formula: C28H32ClF3N4O5
• Molecular Weight: 597.03 g/mol
• Exact Mass: 596.20
• IUPAC Name: N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-hydroxyethyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: CC(=O)N[C@@H](CO)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/C28H32ClF3N4O5/c1-16(28(30,31)32)41-25-9-8-20(13-22(25)29)27(40)34-21(10-11-37)12-18-4-6-19(7-5-18)23-14-36(3)26(35-23)24(15-38)33-17(2)39/h4-9,13-14,16,21,24,37-38H,10-12,15H2,1-3H3,(H,33,39)(H,34,40)/t16-,21-,24+/m1/s1
• InChIKey: RNLYLLWYGHFHTD-WONHAXNMSA-N
• XLogP: 3.96
• TPSA: 125.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.03
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-hydroxyethyl]-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-acetamido-2-hydroxyethyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 23629894) is N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-hydroxyethyl]-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-acetamido-2-hydroxyethyl]-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-acetamido-2-hydroxyethyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CC(=O)N[C@@H](CO)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-acetamido-2-hydroxyethyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is RNLYLLWYGHFHTD-WONHAXNMSA-N. The full InChI is InChI=1S/C28H32ClF3N4O5/c1-16(28(30,31)32)41-25-9-8-20(13-22(25)29)27(40)34-21(10-11-37)12-18-4-6-19(7-5-18)23-14-36(3)26(35-23)24(15-38)33-17(2)39/h4-9,13-14,16,21,24,37-38H,10-12,15H2,1-3H3,(H,33,39)(H,34,40)/t16-,21-,24+/m1/s1.

What are the key properties of N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-hydroxyethyl]-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-acetamido-2-hydroxyethyl]-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 597.03 g/mol, XLogP of 3.96, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-hydroxyethyl]-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 23629894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).