4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid

C25H29F4N3O3 — CID 44523410

IUPAC4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC1(CNCc2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C23H28FN3O.C2HF3O2/c24-20-6-7-22-21(14-20)19(16-26-22)8-11-27-12-9-23(28,10-13-27)17-25-15-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-7,14,16,25-26,28H,8-13,15,17H2;(H,6,7)
InChIKeyKUKTUNDGWUIKLF-UHFFFAOYSA-N
MW495.52 g/mol
LogP4.10
Rot. Bonds7

About 4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid

4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid (PubChem CID 44523410) has the molecular formula C25H29F4N3O3 and a molecular weight of 495.52 g/mol. Its IUPAC name is 4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid
PubChem CID44523410
Molecular FormulaC25H29F4N3O3
Molecular Weight495.52 g/mol
Exact Mass495.21
IUPAC Name4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC1(CNCc2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C23H28FN3O.C2HF3O2/c24-20-6-7-22-21(14-20)19(16-26-22)8-11-27-12-9-23(28,10-13-27)17-25-15-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-7,14,16,25-26,28H,8-13,15,17H2;(H,6,7)
InChIKeyKUKTUNDGWUIKLF-UHFFFAOYSA-N
XLogP4.10
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid (CID 44523410) is 4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC1(CNCc2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of 4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid?
The InChIKey is KUKTUNDGWUIKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O.C2HF3O2/c24-20-6-7-22-21(14-20)19(16-26-22)8-11-27-12-9-23(28,10-13-27)17-25-15-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-7,14,16,25-26,28H,8-13,15,17H2;(H,6,7).
What are the key properties of 4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid?
4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid has a molecular weight of 495.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44523410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).