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

C21H29F3N2O3 — CID 66701344

IUPAC[3-amino-5-(4-ethylphenyl)piperidin-1-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(C2CC(N)CN(C(=O)C3CCCC3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O.C2HF3O2/c1-2-14-7-9-15(10-8-14)17-11-18(20)13-21(12-17)19(22)16-5-3-4-6-16;3-2(4,5)1(6)7/h7-10,16-18H,2-6,11-13,20H2,1H3;(H,6,7)
InChIKeyZOHLVUJNDFETQF-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.72
Rot. Bonds3

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

[3-amino-5-(4-ethylphenyl)piperidin-1-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 66701344) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-amino-5-(4-ethylphenyl)piperidin-1-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid
PubChem CID66701344
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Name[3-amino-5-(4-ethylphenyl)piperidin-1-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(C2CC(N)CN(C(=O)C3CCCC3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O.C2HF3O2/c1-2-14-7-9-15(10-8-14)17-11-18(20)13-21(12-17)19(22)16-5-3-4-6-16;3-2(4,5)1(6)7/h7-10,16-18H,2-6,11-13,20H2,1H3;(H,6,7)
InChIKeyZOHLVUJNDFETQF-UHFFFAOYSA-N
XLogP3.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.72
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]-cyclopentylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid (CID 66701344) is [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid is CCc1ccc(C2CC(N)CN(C(=O)C3CCCC3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZOHLVUJNDFETQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O.C2HF3O2/c1-2-14-7-9-15(10-8-14)17-11-18(20)13-21(12-17)19(22)16-5-3-4-6-16;3-2(4,5)1(6)7/h7-10,16-18H,2-6,11-13,20H2,1H3;(H,6,7).
What are the key properties of [3-amino-5-(4-ethylphenyl)piperidin-1-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid?
[3-amino-5-(4-ethylphenyl)piperidin-1-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 414.47 g/mol, XLogP of 3.72, 3 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]-cyclopentylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66701344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).