(3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone

C30H29F3N2O3 — CID 46089897

IUPAC(3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(c3cn(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)CC2)cc1OC
InChIInChI=1S/C30H29F3N2O3/c1-37-27-12-9-22(17-28(27)38-2)29(36)34-15-13-21(14-16-34)25-19-35(26-6-4-3-5-24(25)26)18-20-7-10-23(11-8-20)30(31,32)33/h3-12,17,19,21H,13-16,18H2,1-2H3
InChIKeyOOOFFOXABSWPHL-UHFFFAOYSA-N
MW522.57 g/mol
LogP6.75
Rot. Bonds6

About (3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone (PubChem CID 46089897) has the molecular formula C30H29F3N2O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone
PubChem CID46089897
Molecular FormulaC30H29F3N2O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name(3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(c3cn(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)CC2)cc1OC
InChIInChI=1S/C30H29F3N2O3/c1-37-27-12-9-22(17-28(27)38-2)29(36)34-15-13-21(14-16-34)25-19-35(26-6-4-3-5-24(25)26)18-20-7-10-23(11-8-20)30(31,32)33/h3-12,17,19,21H,13-16,18H2,1-2H3
InChIKeyOOOFFOXABSWPHL-UHFFFAOYSA-N
XLogP6.75
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone (CID 46089897) is (3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCC(c3cn(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
The InChIKey is OOOFFOXABSWPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O3/c1-37-27-12-9-22(17-28(27)38-2)29(36)34-15-13-21(14-16-34)25-19-35(26-6-4-3-5-24(25)26)18-20-7-10-23(11-8-20)30(31,32)33/h3-12,17,19,21H,13-16,18H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone has a molecular weight of 522.57 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 46089897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).