4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one

C25H29ClF3NO6 — CID 157407698

About 4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one

4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one (PubChem CID 157407698) has the molecular formula C25H29ClF3NO6 and a molecular weight of 531.96 g/mol. Its IUPAC name is 4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one.

Molecular Properties

• Compound Name: 4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
• PubChem CID: 157407698
• Molecular Formula: C25H29ClF3NO6
• Molecular Weight: 531.96 g/mol
• Exact Mass: 531.16
• IUPAC Name: 4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(c2cc3c(c(Cl)n2)OCCC3(C)C)C(F)(F)F)ccc1OC[C@@H](C)O
• InChI: InChI=1S/C25H29ClF3NO6/c1-14(31)13-36-18-6-5-15(11-19(18)34-4)17(32)7-8-24(33,25(27,28)29)20-12-16-21(22(26)30-20)35-10-9-23(16,2)3/h5-6,11-12,14,31,33H,7-10,13H2,1-4H3/t14-,24?/m1/s1
• InChIKey: AEADUFWEBYTVLE-GMBBYQRISA-N
• XLogP: 4.98
• TPSA: 98.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.96
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

The IUPAC name of 4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one (CID 157407698) is 4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one.

What is the SMILES notation for 4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

The canonical SMILES for 4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one is COc1cc(C(=O)CCC(O)(c2cc3c(c(Cl)n2)OCCC3(C)C)C(F)(F)F)ccc1OC[C@@H](C)O.

What is the InChIKey of 4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

The InChIKey is AEADUFWEBYTVLE-GMBBYQRISA-N. The full InChI is InChI=1S/C25H29ClF3NO6/c1-14(31)13-36-18-6-5-15(11-19(18)34-4)17(32)7-8-24(33,25(27,28)29)20-12-16-21(22(26)30-20)35-10-9-23(16,2)3/h5-6,11-12,14,31,33H,7-10,13H2,1-4H3/t14-,24?/m1/s1.

What are the key properties of 4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one has a molecular weight of 531.96 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 157407698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).