5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine

C24H28ClF3N4O2 — CID 147192727

About 5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine

5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine (PubChem CID 147192727) has the molecular formula C24H28ClF3N4O2 and a molecular weight of 496.96 g/mol. Its IUPAC name is 5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine.

Molecular Properties

• Compound Name: 5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine
• PubChem CID: 147192727
• Molecular Formula: C24H28ClF3N4O2
• Molecular Weight: 496.96 g/mol
• Exact Mass: 496.19
• IUPAC Name: 5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine
• SMILES: COc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4C)cc3)[C@H](C)C2)c(Cl)cn1
• InChI: InChI=1S/C24H28ClF3N4O2/c1-14-13-31(20-11-22(33-4)29-12-19(20)25)10-9-21(14)34-18-7-5-17(6-8-18)32-16(3)15(2)23(30-32)24(26,27)28/h5-8,11-12,14-16,21H,9-10,13H2,1-4H3/t14-,15+,16+,21-/m1/s1
• InChIKey: CBTHRFKQWCRTGH-FAPUVCABSA-N
• XLogP: 5.80
• TPSA: 50.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.96
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine?

The IUPAC name of 5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine (CID 147192727) is 5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine.

What is the SMILES notation for 5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine?

The canonical SMILES for 5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine is COc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4C)cc3)[C@H](C)C2)c(Cl)cn1.

What is the InChIKey of 5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine?

The InChIKey is CBTHRFKQWCRTGH-FAPUVCABSA-N. The full InChI is InChI=1S/C24H28ClF3N4O2/c1-14-13-31(20-11-22(33-4)29-12-19(20)25)10-9-21(14)34-18-7-5-17(6-8-18)32-16(3)15(2)23(30-32)24(26,27)28/h5-8,11-12,14-16,21H,9-10,13H2,1-4H3/t14-,15+,16+,21-/m1/s1.

What are the key properties of 5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine?

5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine has a molecular weight of 496.96 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[(3R,4R)-4-[4-[(3S,4S)-3,4-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine is sourced from PubChem (CID 147192727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).