[3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C20H28F3N3O3 — CID 66701078

IUPAC[3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(C2CC(N)CN(C(=O)N3CCCC3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O.C2HF3O2/c1-2-14-5-7-15(8-6-14)16-11-17(19)13-21(12-16)18(22)20-9-3-4-10-20;3-2(4,5)1(6)7/h5-8,16-17H,2-4,9-13,19H2,1H3;(H,6,7)
InChIKeySUSPPDSQZWPCMG-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.21
Rot. Bonds2

About [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 66701078) has the molecular formula C20H28F3N3O3 and a molecular weight of 415.46 g/mol. Its IUPAC name is [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID66701078
Molecular FormulaC20H28F3N3O3
Molecular Weight415.46 g/mol
Exact Mass415.21
IUPAC Name[3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(C2CC(N)CN(C(=O)N3CCCC3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O.C2HF3O2/c1-2-14-5-7-15(8-6-14)16-11-17(19)13-21(12-16)18(22)20-9-3-4-10-20;3-2(4,5)1(6)7/h5-8,16-17H,2-4,9-13,19H2,1H3;(H,6,7)
InChIKeySUSPPDSQZWPCMG-UHFFFAOYSA-N
XLogP3.21
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 66701078) is [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is CCc1ccc(C2CC(N)CN(C(=O)N3CCCC3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SUSPPDSQZWPCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O.C2HF3O2/c1-2-14-5-7-15(8-6-14)16-11-17(19)13-21(12-16)18(22)20-9-3-4-10-20;3-2(4,5)1(6)7/h5-8,16-17H,2-4,9-13,19H2,1H3;(H,6,7).
What are the key properties of [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 415.46 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66701078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).