5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)

C28H31F6N3O5 — CID 175710888

About 5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)

5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175710888) has the molecular formula C28H31F6N3O5 and a molecular weight of 603.56 g/mol. Its IUPAC name is 5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175710888
• Molecular Formula: C28H31F6N3O5
• Molecular Weight: 603.56 g/mol
• Exact Mass: 603.22
• IUPAC Name: 5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(NCC(C)(C)N)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H29N3O.2C2HF3O2/c1-16-12-13-19(26-15-24(3,4)25)14-22(16)23(28)27-17(2)20-11-7-9-18-8-5-6-10-21(18)20;2*3-2(4,5)1(6)7/h5-14,17,26H,15,25H2,1-4H3,(H,27,28);2*(H,6,7)/t17-;;/m1../s1
• InChIKey: FIRNCMVNKLNUAG-ZEECNFPPSA-N
• XLogP: 6.06
• TPSA: 141.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.56
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 175710888) is 5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(NCC(C)(C)N)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FIRNCMVNKLNUAG-ZEECNFPPSA-N. The full InChI is InChI=1S/C24H29N3O.2C2HF3O2/c1-16-12-13-19(26-15-24(3,4)25)14-22(16)23(28)27-17(2)20-11-7-9-18-8-5-6-10-21(18)20;2*3-2(4,5)1(6)7/h5-14,17,26H,15,25H2,1-4H3,(H,27,28);2*(H,6,7)/t17-;;/m1../s1.

What are the key properties of 5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 603.56 g/mol, XLogP of 6.06, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175710888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).