5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine

C28H39ClFN3O4 — CID 134411018

IUPAC5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine
SMILESCOCCCO[C@H]1CN(c2ccc(OC3CCN(c4cc(OC)ncc4Cl)CC3C)c(F)c2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C28H39ClFN3O4/c1-18-16-32(24-14-28(35-5)31-15-22(24)29)10-9-25(18)37-26-8-7-21(13-23(26)30)33-17-27(19(2)20(33)3)36-12-6-11-34-4/h7-8,13-15,18-20,25,27H,6,9-12,16-17H2,1-5H3/t18?,19-,20-,25?,27-/m0/s1
InChIKeyWRMIJJAJCABTHN-BRIQVWNDSA-N
MW536.09 g/mol
LogP5.44
Rot. Bonds10

About 5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine

5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine (PubChem CID 134411018) has the molecular formula C28H39ClFN3O4 and a molecular weight of 536.09 g/mol. Its IUPAC name is 5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine
PubChem CID134411018
Molecular FormulaC28H39ClFN3O4
Molecular Weight536.09 g/mol
Exact Mass535.26
IUPAC Name5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine
SMILESCOCCCO[C@H]1CN(c2ccc(OC3CCN(c4cc(OC)ncc4Cl)CC3C)c(F)c2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C28H39ClFN3O4/c1-18-16-32(24-14-28(35-5)31-15-22(24)29)10-9-25(18)37-26-8-7-21(13-23(26)30)33-17-27(19(2)20(33)3)36-12-6-11-34-4/h7-8,13-15,18-20,25,27H,6,9-12,16-17H2,1-5H3/t18?,19-,20-,25?,27-/m0/s1
InChIKeyWRMIJJAJCABTHN-BRIQVWNDSA-N
XLogP5.44
TPSA56.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.09
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine?
The IUPAC name of 5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine (CID 134411018) is 5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine.
What is the SMILES notation for 5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine?
The canonical SMILES for 5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine is COCCCO[C@H]1CN(c2ccc(OC3CCN(c4cc(OC)ncc4Cl)CC3C)c(F)c2)[C@@H](C)[C@@H]1C.
What is the InChIKey of 5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine?
The InChIKey is WRMIJJAJCABTHN-BRIQVWNDSA-N. The full InChI is InChI=1S/C28H39ClFN3O4/c1-18-16-32(24-14-28(35-5)31-15-22(24)29)10-9-25(18)37-26-8-7-21(13-23(26)30)33-17-27(19(2)20(33)3)36-12-6-11-34-4/h7-8,13-15,18-20,25,27H,6,9-12,16-17H2,1-5H3/t18?,19-,20-,25?,27-/m0/s1.
What are the key properties of 5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine?
5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine has a molecular weight of 536.09 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[2-fluoro-4-[(2S,3S,4R)-4-(3-methoxypropoxy)-2,3-dimethylpyrrolidin-1-yl]phenoxy]-3-methylpiperidin-1-yl]-2-methoxypyridine is sourced from PubChem (CID 134411018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).