ethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate

C29H33Cl2F3N2O3 — CID 145203531

IUPACethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate
SMILESCC.CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1
InChIInChI=1S/C27H27Cl2F3N2O3.C2H6/c1-4-37-26(36)16-7-9-34(10-8-16)25(35)19-5-6-22(28)21(24(19)29)14-18-13-20-15(2)11-17(27(30,31)32)12-23(20)33(18)3;1-2/h5-6,11-13,16H,4,7-10,14H2,1-3H3;1-2H3
InChIKeySAZSEHRSJYYGOO-UHFFFAOYSA-N
MW585.49 g/mol
LogP7.84
Rot. Bonds5

About ethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate

ethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate (PubChem CID 145203531) has the molecular formula C29H33Cl2F3N2O3 and a molecular weight of 585.49 g/mol. Its IUPAC name is ethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate
PubChem CID145203531
Molecular FormulaC29H33Cl2F3N2O3
Molecular Weight585.49 g/mol
Exact Mass584.18
IUPAC Nameethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate
SMILESCC.CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1
InChIInChI=1S/C27H27Cl2F3N2O3.C2H6/c1-4-37-26(36)16-7-9-34(10-8-16)25(35)19-5-6-22(28)21(24(19)29)14-18-13-20-15(2)11-17(27(30,31)32)12-23(20)33(18)3;1-2/h5-6,11-13,16H,4,7-10,14H2,1-3H3;1-2H3
InChIKeySAZSEHRSJYYGOO-UHFFFAOYSA-N
XLogP7.84
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.49
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate (CID 145203531) is ethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate is CC.CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1.
What is the InChIKey of ethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is SAZSEHRSJYYGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2F3N2O3.C2H6/c1-4-37-26(36)16-7-9-34(10-8-16)25(35)19-5-6-22(28)21(24(19)29)14-18-13-20-15(2)11-17(27(30,31)32)12-23(20)33(18)3;1-2/h5-6,11-13,16H,4,7-10,14H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate?
ethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 585.49 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 145203531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).