1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid

C23H27F3N2O5 — CID 87621118

IUPAC1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid
SMILESC[C@@H](NCC1CN(C(=O)C(F)(F)F)CC1(C)C)c1cccc2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C21H25F3N2O.C2H2O4/c1-14(17-10-6-8-15-7-4-5-9-18(15)17)25-11-16-12-26(13-20(16,2)3)19(27)21(22,23)24;3-1(4)2(5)6/h4-10,14,16,25H,11-13H2,1-3H3;(H,3,4)(H,5,6)/t14-,16?;/m1./s1
InChIKeyIZKRVCYXYBYJNC-VHCCSVTPSA-N
MW468.47 g/mol
LogP3.69
Rot. Bonds4

About 1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid

1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid (PubChem CID 87621118) has the molecular formula C23H27F3N2O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is 1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid.

Molecular Properties

Compound Name1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid
PubChem CID87621118
Molecular FormulaC23H27F3N2O5
Molecular Weight468.47 g/mol
Exact Mass468.19
IUPAC Name1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid
SMILESC[C@@H](NCC1CN(C(=O)C(F)(F)F)CC1(C)C)c1cccc2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C21H25F3N2O.C2H2O4/c1-14(17-10-6-8-15-7-4-5-9-18(15)17)25-11-16-12-26(13-20(16,2)3)19(27)21(22,23)24;3-1(4)2(5)6/h4-10,14,16,25H,11-13H2,1-3H3;(H,3,4)(H,5,6)/t14-,16?;/m1./s1
InChIKeyIZKRVCYXYBYJNC-VHCCSVTPSA-N
XLogP3.69
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic 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 1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid?
The IUPAC name of 1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid (CID 87621118) is 1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid.
What is the SMILES notation for 1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid?
The canonical SMILES for 1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid is C[C@@H](NCC1CN(C(=O)C(F)(F)F)CC1(C)C)c1cccc2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of 1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid?
The InChIKey is IZKRVCYXYBYJNC-VHCCSVTPSA-N. The full InChI is InChI=1S/C21H25F3N2O.C2H2O4/c1-14(17-10-6-8-15-7-4-5-9-18(15)17)25-11-16-12-26(13-20(16,2)3)19(27)21(22,23)24;3-1(4)2(5)6/h4-10,14,16,25H,11-13H2,1-3H3;(H,3,4)(H,5,6)/t14-,16?;/m1./s1.
What are the key properties of 1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid?
1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid has a molecular weight of 468.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid is sourced from PubChem (CID 87621118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).