[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone

C26H27Cl2F3N2O2 — CID 146493640

IUPAC[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(OC(F)(F)F)cc4n3C)c2Cl)CC1
InChIInChI=1S/C26H27Cl2F3N2O2/c1-4-16-7-9-33(10-8-16)25(34)19-5-6-22(27)21(24(19)28)13-17-12-20-15(2)11-18(35-26(29,30)31)14-23(20)32(17)3/h5-6,11-12,14,16H,4,7-10,13H2,1-3H3
InChIKeySFVNLMQWBQZHDJ-UHFFFAOYSA-N
MW527.41 g/mol
LogP7.55
Rot. Bonds5

About [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone

[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone (PubChem CID 146493640) has the molecular formula C26H27Cl2F3N2O2 and a molecular weight of 527.41 g/mol. Its IUPAC name is [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone
PubChem CID146493640
Molecular FormulaC26H27Cl2F3N2O2
Molecular Weight527.41 g/mol
Exact Mass526.14
IUPAC Name[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(OC(F)(F)F)cc4n3C)c2Cl)CC1
InChIInChI=1S/C26H27Cl2F3N2O2/c1-4-16-7-9-33(10-8-16)25(34)19-5-6-22(27)21(24(19)28)13-17-12-20-15(2)11-18(35-26(29,30)31)14-23(20)32(17)3/h5-6,11-12,14,16H,4,7-10,13H2,1-3H3
InChIKeySFVNLMQWBQZHDJ-UHFFFAOYSA-N
XLogP7.55
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.41
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone?
The IUPAC name of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone (CID 146493640) is [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone is CCC1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(OC(F)(F)F)cc4n3C)c2Cl)CC1.
What is the InChIKey of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone?
The InChIKey is SFVNLMQWBQZHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2F3N2O2/c1-4-16-7-9-33(10-8-16)25(34)19-5-6-22(27)21(24(19)28)13-17-12-20-15(2)11-18(35-26(29,30)31)14-23(20)32(17)3/h5-6,11-12,14,16H,4,7-10,13H2,1-3H3.
What are the key properties of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone?
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone has a molecular weight of 527.41 g/mol, XLogP of 7.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]-(4-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 146493640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).