[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone

C26H28F5N3O2 — CID 50923153

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone
SMILESCCCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21
InChIInChI=1S/C26H28F5N3O2/c1-2-3-10-34-15-19(23-22(36-26(29,30)31)7-6-21(28)24(23)34)25(35)33-11-8-17(9-12-33)18-13-16(14-32)4-5-20(18)27/h4-7,13,15,17H,2-3,8-12,14,32H2,1H3
InChIKeyPNERREBSXMFYQK-UHFFFAOYSA-N
MW509.52 g/mol
LogP6.10
Rot. Bonds7

About [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone (PubChem CID 50923153) has the molecular formula C26H28F5N3O2 and a molecular weight of 509.52 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone
PubChem CID50923153
Molecular FormulaC26H28F5N3O2
Molecular Weight509.52 g/mol
Exact Mass509.21
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone
SMILESCCCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21
InChIInChI=1S/C26H28F5N3O2/c1-2-3-10-34-15-19(23-22(36-26(29,30)31)7-6-21(28)24(23)34)25(35)33-11-8-17(9-12-33)18-13-16(14-32)4-5-20(18)27/h4-7,13,15,17H,2-3,8-12,14,32H2,1H3
InChIKeyPNERREBSXMFYQK-UHFFFAOYSA-N
XLogP6.10
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone (CID 50923153) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone is CCCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone?
The InChIKey is PNERREBSXMFYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F5N3O2/c1-2-3-10-34-15-19(23-22(36-26(29,30)31)7-6-21(28)24(23)34)25(35)33-11-8-17(9-12-33)18-13-16(14-32)4-5-20(18)27/h4-7,13,15,17H,2-3,8-12,14,32H2,1H3.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone has a molecular weight of 509.52 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone is sourced from PubChem (CID 50923153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).