[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid

C20H22ClF3N2O4S — CID 69033701

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOc1c(C(=O)N2CCC(c3cccc(CN)c3)CC2)csc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21ClN2O2S.C2HF3O2/c1-23-16-15(11-24-17(16)19)18(22)21-7-5-13(6-8-21)14-4-2-3-12(9-14)10-20;3-2(4,5)1(6)7/h2-4,9,11,13H,5-8,10,20H2,1H3;(H,6,7)
InChIKeyIMFRDWSWXBWHOC-UHFFFAOYSA-N
MW478.92 g/mol
LogP4.52
Rot. Bonds4

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 69033701) has the molecular formula C20H22ClF3N2O4S and a molecular weight of 478.92 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID69033701
Molecular FormulaC20H22ClF3N2O4S
Molecular Weight478.92 g/mol
Exact Mass478.09
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOc1c(C(=O)N2CCC(c3cccc(CN)c3)CC2)csc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21ClN2O2S.C2HF3O2/c1-23-16-15(11-24-17(16)19)18(22)21-7-5-13(6-8-21)14-4-2-3-12(9-14)10-20;3-2(4,5)1(6)7/h2-4,9,11,13H,5-8,10,20H2,1H3;(H,6,7)
InChIKeyIMFRDWSWXBWHOC-UHFFFAOYSA-N
XLogP4.52
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 69033701) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid is COc1c(C(=O)N2CCC(c3cccc(CN)c3)CC2)csc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IMFRDWSWXBWHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S.C2HF3O2/c1-23-16-15(11-24-17(16)19)18(22)21-7-5-13(6-8-21)14-4-2-3-12(9-14)10-20;3-2(4,5)1(6)7/h2-4,9,11,13H,5-8,10,20H2,1H3;(H,6,7).
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 478.92 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69033701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).