1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid

C19H27F3N2O3S — CID 154887204

IUPAC1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cccs1)N1CCCC(CN2CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2OS.C2HF3O2/c20-17(8-7-16-6-4-12-21-16)19-11-3-5-15(14-19)13-18-9-1-2-10-18;3-2(4,5)1(6)7/h4,6,12,15H,1-3,5,7-11,13-14H2;(H,6,7)
InChIKeyNQNVMTQDDSQDOW-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.65
Rot. Bonds5

About 1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid

1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 154887204) has the molecular formula C19H27F3N2O3S and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID154887204
Molecular FormulaC19H27F3N2O3S
Molecular Weight420.50 g/mol
Exact Mass420.17
IUPAC Name1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cccs1)N1CCCC(CN2CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2OS.C2HF3O2/c20-17(8-7-16-6-4-12-21-16)19-11-3-5-15(14-19)13-18-9-1-2-10-18;3-2(4,5)1(6)7/h4,6,12,15H,1-3,5,7-11,13-14H2;(H,6,7)
InChIKeyNQNVMTQDDSQDOW-UHFFFAOYSA-N
XLogP3.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid (CID 154887204) is 1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid is O=C(CCc1cccs1)N1CCCC(CN2CCCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is NQNVMTQDDSQDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS.C2HF3O2/c20-17(8-7-16-6-4-12-21-16)19-11-3-5-15(14-19)13-18-9-1-2-10-18;3-2(4,5)1(6)7/h4,6,12,15H,1-3,5,7-11,13-14H2;(H,6,7).
What are the key properties of 1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid?
1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 420.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).