3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole

C24H26ClF3N2 — CID 70044078

IUPAC3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole
SMILESFC(F)(F)c1cc(C2CCCN(CCCCc3c[nH]c4ccccc34)C2)ccc1Cl
InChIInChI=1S/C24H26ClF3N2/c25-22-11-10-17(14-21(22)24(26,27)28)19-7-5-13-30(16-19)12-4-3-6-18-15-29-23-9-2-1-8-20(18)23/h1-2,8-11,14-15,19,29H,3-7,12-13,16H2
InChIKeyBJSOGYRCXRQQJM-UHFFFAOYSA-N
MW434.93 g/mol
LogP7.04
Rot. Bonds6

About 3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole

3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole (PubChem CID 70044078) has the molecular formula C24H26ClF3N2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole.

Molecular Properties

Compound Name3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole
PubChem CID70044078
Molecular FormulaC24H26ClF3N2
Molecular Weight434.93 g/mol
Exact Mass434.17
IUPAC Name3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole
SMILESFC(F)(F)c1cc(C2CCCN(CCCCc3c[nH]c4ccccc34)C2)ccc1Cl
InChIInChI=1S/C24H26ClF3N2/c25-22-11-10-17(14-21(22)24(26,27)28)19-7-5-13-30(16-19)12-4-3-6-18-15-29-23-9-2-1-8-20(18)23/h1-2,8-11,14-15,19,29H,3-7,12-13,16H2
InChIKeyBJSOGYRCXRQQJM-UHFFFAOYSA-N
XLogP7.04
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole?
The IUPAC name of 3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole (CID 70044078) is 3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole.
What is the SMILES notation for 3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole?
The canonical SMILES for 3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole is FC(F)(F)c1cc(C2CCCN(CCCCc3c[nH]c4ccccc34)C2)ccc1Cl.
What is the InChIKey of 3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole?
The InChIKey is BJSOGYRCXRQQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2/c25-22-11-10-17(14-21(22)24(26,27)28)19-7-5-13-30(16-19)12-4-3-6-18-15-29-23-9-2-1-8-20(18)23/h1-2,8-11,14-15,19,29H,3-7,12-13,16H2.
What are the key properties of 3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole?
3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole has a molecular weight of 434.93 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole is sourced from PubChem (CID 70044078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).