2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C23H26F4N4 — CID 157048347

About 2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 157048347) has the molecular formula C23H26F4N4 and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 157048347
• Molecular Formula: C23H26F4N4
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.21
• IUPAC Name: 2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CN1CC[C@H](Nc2cccc3c2cc(-c2ccc(CN)cc2)n3CC(F)(F)F)[C@H](F)C1
• InChI: InChI=1S/C23H26F4N4/c1-30-10-9-20(18(24)13-30)29-19-3-2-4-21-17(19)11-22(31(21)14-23(25,26)27)16-7-5-15(12-28)6-8-16/h2-8,11,18,20,29H,9-10,12-14,28H2,1H3/t18-,20+/m1/s1
• InChIKey: LFLIGUHSPLENHR-QUCCMNQESA-N
• XLogP: 4.78
• TPSA: 46.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 157048347) is 2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CN1CC[C@H](Nc2cccc3c2cc(-c2ccc(CN)cc2)n3CC(F)(F)F)[C@H](F)C1.

What is the InChIKey of 2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is LFLIGUHSPLENHR-QUCCMNQESA-N. The full InChI is InChI=1S/C23H26F4N4/c1-30-10-9-20(18(24)13-30)29-19-3-2-4-21-17(19)11-22(31(21)14-23(25,26)27)16-7-5-15(12-28)6-8-16/h2-8,11,18,20,29H,9-10,12-14,28H2,1H3/t18-,20+/m1/s1.

What are the key properties of 2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 434.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 157048347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).