3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-hydroxy-2-methylpropyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C29H35ClF3N3O4 — CID 11563278

About 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-hydroxy-2-methylpropyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-hydroxy-2-methylpropyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 11563278) has the molecular formula C29H35ClF3N3O4 and a molecular weight of 582.06 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-hydroxy-2-methylpropyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-hydroxy-2-methylpropyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 11563278
• Molecular Formula: C29H35ClF3N3O4
• Molecular Weight: 582.06 g/mol
• Exact Mass: 581.23
• IUPAC Name: 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-hydroxy-2-methylpropyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: CCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)nc1[C@H](O)C(C)C
• InChI: InChI=1S/C29H35ClF3N3O4/c1-5-36-16-24(35-27(36)26(38)17(2)3)20-8-6-19(7-9-20)14-22(12-13-37)34-28(39)21-10-11-25(23(30)15-21)40-18(4)29(31,32)33/h6-11,15-18,22,26,37-38H,5,12-14H2,1-4H3,(H,34,39)/t18-,22-,26-/m1/s1
• InChIKey: WICFRPMEVCLHMB-NDKUEENFSA-N
• XLogP: 5.97
• TPSA: 96.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.06
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-hydroxy-2-methylpropyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 11563278) is 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-hydroxy-2-methylpropyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

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

The canonical SMILES for 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-hydroxy-2-methylpropyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)nc1[C@H](O)C(C)C.

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

The InChIKey is WICFRPMEVCLHMB-NDKUEENFSA-N. The full InChI is InChI=1S/C29H35ClF3N3O4/c1-5-36-16-24(35-27(36)26(38)17(2)3)20-8-6-19(7-9-20)14-22(12-13-37)34-28(39)21-10-11-25(23(30)15-21)40-18(4)29(31,32)33/h6-11,15-18,22,26,37-38H,5,12-14H2,1-4H3,(H,34,39)/t18-,22-,26-/m1/s1.

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

3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-hydroxy-2-methylpropyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 582.06 g/mol, XLogP of 5.97, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-hydroxy-2-methylpropyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 11563278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).