methyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate

C26H26Cl2F3N3O2 — CID 145206426

IUPACmethyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate
SMILESC=C(c1ccc(Cl)c(Cn2ncc3cc(C(F)(F)F)cc(C)c32)c1Cl)N1CCC(CC(=O)OC)CC1
InChIInChI=1S/C26H26Cl2F3N3O2/c1-15-10-19(26(29,30)31)12-18-13-32-34(25(15)18)14-21-22(27)5-4-20(24(21)28)16(2)33-8-6-17(7-9-33)11-23(35)36-3/h4-5,10,12-13,17H,2,6-9,11,14H2,1,3H3
InChIKeyZZFJXCBBRXXGBW-UHFFFAOYSA-N
MW540.41 g/mol
LogP6.96
Rot. Bonds6

About methyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate

methyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate (PubChem CID 145206426) has the molecular formula C26H26Cl2F3N3O2 and a molecular weight of 540.41 g/mol. Its IUPAC name is methyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate
PubChem CID145206426
Molecular FormulaC26H26Cl2F3N3O2
Molecular Weight540.41 g/mol
Exact Mass539.14
IUPAC Namemethyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate
SMILESC=C(c1ccc(Cl)c(Cn2ncc3cc(C(F)(F)F)cc(C)c32)c1Cl)N1CCC(CC(=O)OC)CC1
InChIInChI=1S/C26H26Cl2F3N3O2/c1-15-10-19(26(29,30)31)12-18-13-32-34(25(15)18)14-21-22(27)5-4-20(24(21)28)16(2)33-8-6-17(7-9-33)11-23(35)36-3/h4-5,10,12-13,17H,2,6-9,11,14H2,1,3H3
InChIKeyZZFJXCBBRXXGBW-UHFFFAOYSA-N
XLogP6.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.41
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate (CID 145206426) is methyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate is C=C(c1ccc(Cl)c(Cn2ncc3cc(C(F)(F)F)cc(C)c32)c1Cl)N1CCC(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate?
The InChIKey is ZZFJXCBBRXXGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O2/c1-15-10-19(26(29,30)31)12-18-13-32-34(25(15)18)14-21-22(27)5-4-20(24(21)28)16(2)33-8-6-17(7-9-33)11-23(35)36-3/h4-5,10,12-13,17H,2,6-9,11,14H2,1,3H3.
What are the key properties of methyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate?
methyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate has a molecular weight of 540.41 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 145206426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).