(4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one

C23H15Cl3F4N4O3 — CID 157312789

About (4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one

(4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one (PubChem CID 157312789) has the molecular formula C23H15Cl3F4N4O3 and a molecular weight of 577.75 g/mol. Its IUPAC name is (4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one.

Molecular Properties

• Compound Name: (4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one
• PubChem CID: 157312789
• Molecular Formula: C23H15Cl3F4N4O3
• Molecular Weight: 577.75 g/mol
• Exact Mass: 576.01
• IUPAC Name: (4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one
• SMILES: CC1(F)C[C@@H](Oc2cc(Cl)c(-c3noc(-c4cn5cc(C(F)(F)F)cc(Cl)c5n4)n3)cc2Cl)CCC1=O
• InChI: InChI=1S/C23H15Cl3F4N4O3/c1-22(27)7-11(2-3-18(22)35)36-17-6-13(24)12(5-14(17)25)19-32-21(37-33-19)16-9-34-8-10(23(28,29)30)4-15(26)20(34)31-16/h4-6,8-9,11H,2-3,7H2,1H3/t11-,22?/m0/s1
• InChIKey: YQBLWOZYICVQMG-OEIUOCRHSA-N
• XLogP: 7.26
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one?

The IUPAC name of (4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one (CID 157312789) is (4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one.

What is the SMILES notation for (4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one?

The canonical SMILES for (4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one is CC1(F)C[C@@H](Oc2cc(Cl)c(-c3noc(-c4cn5cc(C(F)(F)F)cc(Cl)c5n4)n3)cc2Cl)CCC1=O.

What is the InChIKey of (4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one?

The InChIKey is YQBLWOZYICVQMG-OEIUOCRHSA-N. The full InChI is InChI=1S/C23H15Cl3F4N4O3/c1-22(27)7-11(2-3-18(22)35)36-17-6-13(24)12(5-14(17)25)19-32-21(37-33-19)16-9-34-8-10(23(28,29)30)4-15(26)20(34)31-16/h4-6,8-9,11H,2-3,7H2,1H3/t11-,22?/m0/s1.

What are the key properties of (4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one?

(4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one has a molecular weight of 577.75 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-fluoro-2-methylcyclohexan-1-one is sourced from PubChem (CID 157312789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).