methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate

C26H25Cl2F3N2O3 — CID 145206537

IUPACmethyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate
SMILESC=C(c1ccc(Cl)c(Cn2ccc3cc(OC(F)(F)F)ccc32)c1Cl)N1CCC(CC(=O)OC)CC1
InChIInChI=1S/C26H25Cl2F3N2O3/c1-16(32-10-7-17(8-11-32)13-24(34)35-2)20-4-5-22(27)21(25(20)28)15-33-12-9-18-14-19(3-6-23(18)33)36-26(29,30)31/h3-6,9,12,14,17H,1,7-8,10-11,13,15H2,2H3
InChIKeyHYQSNJBCDFIPLA-UHFFFAOYSA-N
MW541.40 g/mol
LogP7.14
Rot. Bonds7

About methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate

methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate (PubChem CID 145206537) has the molecular formula C26H25Cl2F3N2O3 and a molecular weight of 541.40 g/mol. Its IUPAC name is methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate
PubChem CID145206537
Molecular FormulaC26H25Cl2F3N2O3
Molecular Weight541.40 g/mol
Exact Mass540.12
IUPAC Namemethyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate
SMILESC=C(c1ccc(Cl)c(Cn2ccc3cc(OC(F)(F)F)ccc32)c1Cl)N1CCC(CC(=O)OC)CC1
InChIInChI=1S/C26H25Cl2F3N2O3/c1-16(32-10-7-17(8-11-32)13-24(34)35-2)20-4-5-22(27)21(25(20)28)15-33-12-9-18-14-19(3-6-23(18)33)36-26(29,30)31/h3-6,9,12,14,17H,1,7-8,10-11,13,15H2,2H3
InChIKeyHYQSNJBCDFIPLA-UHFFFAOYSA-N
XLogP7.14
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.40
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
CID 160979594
[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 160979593
methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate
CID 145206598
1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one
CID 163869218
1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole
CID 154694278
methyl 2-[1-(2-chlorobenzoyl)piperidin-4-yl]acetate
CID 142714825
2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid
CID 163759104
1-(2-piperidin-1-ylethyl)-5-(trifluoromethoxy)indole
CID 154694215
1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile
CID 160900415
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
CID 146493865
1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-2-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one
CID 160545733

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate (CID 145206537) is methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate is C=C(c1ccc(Cl)c(Cn2ccc3cc(OC(F)(F)F)ccc32)c1Cl)N1CCC(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate?
The InChIKey is HYQSNJBCDFIPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F3N2O3/c1-16(32-10-7-17(8-11-32)13-24(34)35-2)20-4-5-22(27)21(25(20)28)15-33-12-9-18-14-19(3-6-23(18)33)36-26(29,30)31/h3-6,9,12,14,17H,1,7-8,10-11,13,15H2,2H3.
What are the key properties of methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate?
methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate has a molecular weight of 541.40 g/mol, XLogP of 7.14, 7 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-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 145206537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).