3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide

C28H27ClF3N3O3 — CID 68651808

About 3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide

3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide (PubChem CID 68651808) has the molecular formula C28H27ClF3N3O3 and a molecular weight of 545.99 g/mol. Its IUPAC name is 3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
• PubChem CID: 68651808
• Molecular Formula: C28H27ClF3N3O3
• Molecular Weight: 545.99 g/mol
• Exact Mass: 545.17
• IUPAC Name: 3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
• SMILES: Cc1cccn2cc(-c3ccc(CC(CCO)NC(=O)c4ccc(OC(C)C(F)(F)F)c(Cl)c4)cc3)nc12
• InChI: InChI=1S/C28H27ClF3N3O3/c1-17-4-3-12-35-16-24(34-26(17)35)20-7-5-19(6-8-20)14-22(11-13-36)33-27(37)21-9-10-25(23(29)15-21)38-18(2)28(30,31)32/h3-10,12,15-16,18,22,36H,11,13-14H2,1-2H3,(H,33,37)
• InChIKey: JAPLVMSVDWFSRG-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.99
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The IUPAC name of 3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide (CID 68651808) is 3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide.

What is the SMILES notation for 3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The canonical SMILES for 3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide is Cc1cccn2cc(-c3ccc(CC(CCO)NC(=O)c4ccc(OC(C)C(F)(F)F)c(Cl)c4)cc3)nc12.

What is the InChIKey of 3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The InChIKey is JAPLVMSVDWFSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O3/c1-17-4-3-12-35-16-24(34-26(17)35)20-7-5-19(6-8-20)14-22(11-13-36)33-27(37)21-9-10-25(23(29)15-21)38-18(2)28(30,31)32/h3-10,12,15-16,18,22,36H,11,13-14H2,1-2H3,(H,33,37).

What are the key properties of 3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?

3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide has a molecular weight of 545.99 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide is sourced from PubChem (CID 68651808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).