1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid

C26H26Cl2F2N2O3 — CID 146494076

IUPAC1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid
SMILESCc1cc(CC(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CCC(C(=O)O)CC3)c1Cl)n2C
InChIInChI=1S/C26H26Cl2F2N2O3/c1-14-9-15(11-23(29)30)10-22-19(14)12-17(31(22)2)13-20-21(27)4-3-18(24(20)28)25(33)32-7-5-16(6-8-32)26(34)35/h3-4,9-10,12,16,23H,5-8,11,13H2,1-2H3,(H,34,35)
InChIKeyZRFNQURRYRNDMY-UHFFFAOYSA-N
MW523.41 g/mol
LogP6.13
Rot. Bonds6

About 1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid

1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid (PubChem CID 146494076) has the molecular formula C26H26Cl2F2N2O3 and a molecular weight of 523.41 g/mol. Its IUPAC name is 1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid
PubChem CID146494076
Molecular FormulaC26H26Cl2F2N2O3
Molecular Weight523.41 g/mol
Exact Mass522.13
IUPAC Name1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid
SMILESCc1cc(CC(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CCC(C(=O)O)CC3)c1Cl)n2C
InChIInChI=1S/C26H26Cl2F2N2O3/c1-14-9-15(11-23(29)30)10-22-19(14)12-17(31(22)2)13-20-21(27)4-3-18(24(20)28)25(33)32-7-5-16(6-8-32)26(34)35/h3-4,9-10,12,16,23H,5-8,11,13H2,1-2H3,(H,34,35)
InChIKeyZRFNQURRYRNDMY-UHFFFAOYSA-N
XLogP6.13
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.41
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

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-[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-[[2,6-dichloro-3-(morpholine-4-carbonyl)phenyl]methyl]-1,4-dimethylindole-6-carbaldehyde
CID 146493931
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]-(3,3-dimethylazetidin-1-yl)methanone
CID 146493803
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
[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
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
1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid
CID 162613887
methyl 2-[1-[4-[(6-amino-1,4-dimethylindol-2-yl)methyl]-3,5-dichloropyridine-2-carbonyl]piperidin-4-yl]acetate
CID 145203500
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 1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid (CID 146494076) is 1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid is Cc1cc(CC(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CCC(C(=O)O)CC3)c1Cl)n2C.
What is the InChIKey of 1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid?
The InChIKey is ZRFNQURRYRNDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F2N2O3/c1-14-9-15(11-23(29)30)10-22-19(14)12-17(31(22)2)13-20-21(27)4-3-18(24(20)28)25(33)32-7-5-16(6-8-32)26(34)35/h3-4,9-10,12,16,23H,5-8,11,13H2,1-2H3,(H,34,35).
What are the key properties of 1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid?
1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid has a molecular weight of 523.41 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 146494076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).