3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one

C28H29Cl2F3N2O2 — CID 158667689

IUPAC3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
SMILESCC(=O)C(C)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1
InChIInChI=1S/C28H29Cl2F3N2O2/c1-15-11-19(28(31,32)33)12-25-22(15)13-20(34(25)4)14-23-24(29)6-5-21(26(23)30)27(37)35-9-7-18(8-10-35)16(2)17(3)36/h5-6,11-13,16,18H,7-10,14H2,1-4H3
InChIKeyVMNRVWYMUNKQLO-UHFFFAOYSA-N
MW553.45 g/mol
LogP7.48
Rot. Bonds5

About 3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one

3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one (PubChem CID 158667689) has the molecular formula C28H29Cl2F3N2O2 and a molecular weight of 553.45 g/mol. Its IUPAC name is 3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one.

Molecular Properties

Compound Name3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
PubChem CID158667689
Molecular FormulaC28H29Cl2F3N2O2
Molecular Weight553.45 g/mol
Exact Mass552.16
IUPAC Name3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
SMILESCC(=O)C(C)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1
InChIInChI=1S/C28H29Cl2F3N2O2/c1-15-11-19(28(31,32)33)12-25-22(15)13-20(34(25)4)14-23-24(29)6-5-21(26(23)30)27(37)35-9-7-18(8-10-35)16(2)17(3)36/h5-6,11-13,16,18H,7-10,14H2,1-4H3
InChIKeyVMNRVWYMUNKQLO-UHFFFAOYSA-N
XLogP7.48
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.45
LogP ≤ 57.48
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
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone
CID 161446437
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone
CID 146493803
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
1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid
CID 146494076
[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
(4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone
CID 158714515
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-[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
3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate
CID 154501026

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one?
The IUPAC name of 3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one (CID 158667689) is 3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one.
What is the SMILES notation for 3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one?
The canonical SMILES for 3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one is CC(=O)C(C)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1.
What is the InChIKey of 3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one?
The InChIKey is VMNRVWYMUNKQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2F3N2O2/c1-15-11-19(28(31,32)33)12-25-22(15)13-20(34(25)4)14-23-24(29)6-5-21(26(23)30)27(37)35-9-7-18(8-10-35)16(2)17(3)36/h5-6,11-13,16,18H,7-10,14H2,1-4H3.
What are the key properties of 3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one?
3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one has a molecular weight of 553.45 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one is sourced from PubChem (CID 158667689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).