2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O5 — CID 21070233

IUPAC2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)C(N)c1ccc(CC(N)C(=O)N2CCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O.2C2HF3O2/c1-18(2,3)16(20)14-8-6-13(7-9-14)12-15(19)17(22)21-10-4-5-11-21;2*3-2(4,5)1(6)7/h6-9,15-16H,4-5,10-12,19-20H2,1-3H3;2*(H,6,7)
InChIKeyGAKPYTMQLWUSFJ-UHFFFAOYSA-N
MW531.49 g/mol
LogP3.49
Rot. Bonds4

About 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)

2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 21070233) has the molecular formula C22H31F6N3O5 and a molecular weight of 531.49 g/mol. Its IUPAC name is 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID21070233
Molecular FormulaC22H31F6N3O5
Molecular Weight531.49 g/mol
Exact Mass531.22
IUPAC Name2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)C(N)c1ccc(CC(N)C(=O)N2CCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O.2C2HF3O2/c1-18(2,3)16(20)14-8-6-13(7-9-14)12-15(19)17(22)21-10-4-5-11-21;2*3-2(4,5)1(6)7/h6-9,15-16H,4-5,10-12,19-20H2,1-3H3;2*(H,6,7)
InChIKeyGAKPYTMQLWUSFJ-UHFFFAOYSA-N
XLogP3.49
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 21070233) is 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)C(N)c1ccc(CC(N)C(=O)N2CCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GAKPYTMQLWUSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.2C2HF3O2/c1-18(2,3)16(20)14-8-6-13(7-9-14)12-15(19)17(22)21-10-4-5-11-21;2*3-2(4,5)1(6)7/h6-9,15-16H,4-5,10-12,19-20H2,1-3H3;2*(H,6,7).
What are the key properties of 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?
2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 531.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]-1-pyrrolidin-1-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 21070233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).