1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone

C26H23Cl2F5N2O2 — CID 161446437

IUPAC1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1(F)F
InChIInChI=1S/C26H23Cl2F5N2O2/c1-13-8-15(26(31,32)33)9-22-18(13)10-16(34(22)3)11-19-21(27)5-4-17(23(19)28)24(37)35-7-6-20(14(2)36)25(29,30)12-35/h4-5,8-10,20H,6-7,11-12H2,1-3H3
InChIKeyOVXIZLYNZKRAAV-UHFFFAOYSA-N
MW561.38 g/mol
LogP7.09
Rot. Bonds4

About 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone

1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone (PubChem CID 161446437) has the molecular formula C26H23Cl2F5N2O2 and a molecular weight of 561.38 g/mol. Its IUPAC name is 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone
PubChem CID161446437
Molecular FormulaC26H23Cl2F5N2O2
Molecular Weight561.38 g/mol
Exact Mass560.11
IUPAC Name1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1(F)F
InChIInChI=1S/C26H23Cl2F5N2O2/c1-13-8-15(26(31,32)33)9-22-18(13)10-16(34(22)3)11-19-21(27)5-4-17(23(19)28)24(37)35-7-6-20(14(2)36)25(29,30)12-35/h4-5,8-10,20H,6-7,11-12H2,1-3H3
InChIKeyOVXIZLYNZKRAAV-UHFFFAOYSA-N
XLogP7.09
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.38
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone
CID 158087129
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone
CID 146493803
3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
CID 158667689
1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 146494254
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone
CID 162613850
1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid
CID 145206433
1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid
CID 146494076
1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone
CID 160692434
2-[[2,6-dichloro-3-(morpholine-4-carbonyl)phenyl]methyl]-1,4-dimethylindole-6-carbaldehyde
CID 146493931
3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate
CID 154501026
(4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone
CID 158714515
3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
CID 172755238

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone?
The IUPAC name of 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone (CID 161446437) is 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone is CC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1(F)F.
What is the InChIKey of 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone?
The InChIKey is OVXIZLYNZKRAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F5N2O2/c1-13-8-15(26(31,32)33)9-22-18(13)10-16(34(22)3)11-19-21(27)5-4-17(23(19)28)24(37)35-7-6-20(14(2)36)25(29,30)12-35/h4-5,8-10,20H,6-7,11-12H2,1-3H3.
What are the key properties of 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone?
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone has a molecular weight of 561.38 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone is sourced from PubChem (CID 161446437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).