N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid

C27H30F3N3O3 — CID 67401581

About N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid

N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid (PubChem CID 67401581) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67401581
• Molecular Formula: C27H30F3N3O3
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.22
• IUPAC Name: N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(NC(=O)C#Cc2ccccc2)ccc1N1CCC(N2CCCC2C)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29N3O.C2HF3O2/c1-19-17-22(26-25(29)13-10-21-8-4-3-5-9-21)11-12-24(19)27-16-14-23(18-27)28-15-6-7-20(28)2;3-2(4,5)1(6)7/h3-5,8-9,11-12,17,20,23H,6-7,14-16,18H2,1-2H3,(H,26,29);(H,6,7)
• InChIKey: ZZYRHMLISRXPBB-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid (CID 67401581) is N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)C#Cc2ccccc2)ccc1N1CCC(N2CCCC2C)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZZYRHMLISRXPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O.C2HF3O2/c1-19-17-22(26-25(29)13-10-21-8-4-3-5-9-21)11-12-24(19)27-16-14-23(18-27)28-15-6-7-20(28)2;3-2(4,5)1(6)7/h3-5,8-9,11-12,17,20,23H,6-7,14-16,18H2,1-2H3,(H,26,29);(H,6,7).

What are the key properties of N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid?

N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.55 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67401581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).