N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C27H28F3N3O4 — CID 175710913

About N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175710913) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175710913
• Molecular Formula: C27H28F3N3O4
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.20
• IUPAC Name: N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(NC(=O)C2CCNC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27N3O2.C2HF3O2/c1-16-10-11-20(28-24(29)19-12-13-26-15-19)14-23(16)25(30)27-17(2)21-9-5-7-18-6-3-4-8-22(18)21;3-2(4,5)1(6)7/h3-11,14,17,19,26H,12-13,15H2,1-2H3,(H,27,30)(H,28,29);(H,6,7)/t17-,19?;/m1./s1
• InChIKey: PTEWDRPDALJNOW-OWXCZVATSA-N
• XLogP: 4.82
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 175710913) is N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)C2CCNC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is PTEWDRPDALJNOW-OWXCZVATSA-N. The full InChI is InChI=1S/C25H27N3O2.C2HF3O2/c1-16-10-11-20(28-24(29)19-12-13-26-15-19)14-23(16)25(30)27-17(2)21-9-5-7-18-6-3-4-8-22(18)21;3-2(4,5)1(6)7/h3-11,14,17,19,26H,12-13,15H2,1-2H3,(H,27,30)(H,28,29);(H,6,7)/t17-,19?;/m1./s1.

What are the key properties of N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 515.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175710913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).