5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C27H32F3N3O5 — CID 146060894

About 5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060894) has the molecular formula C27H32F3N3O5 and a molecular weight of 535.56 g/mol. Its IUPAC name is 5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060894
• Molecular Formula: C27H32F3N3O5
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.23
• IUPAC Name: 5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(C(=O)Nc2ccc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31N3O3.C2HF3O2/c1-18-6-4-8-20(14-18)24(29)26-21-9-10-23(22(15-21)25(30)31)28-13-5-7-19(17-28)16-27-11-2-3-12-27;3-2(4,5)1(6)7/h4,6,8-10,14-15,19H,2-3,5,7,11-13,16-17H2,1H3,(H,26,29)(H,30,31);(H,6,7)
• InChIKey: CIJCTSRZDQZJIZ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060894) is 5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)Nc2ccc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is CIJCTSRZDQZJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3.C2HF3O2/c1-18-6-4-8-20(14-18)24(29)26-21-9-10-23(22(15-21)25(30)31)28-13-5-7-19(17-28)16-27-11-2-3-12-27;3-2(4,5)1(6)7/h4,6,8-10,14-15,19H,2-3,5,7,11-13,16-17H2,1H3,(H,26,29)(H,30,31);(H,6,7).

What are the key properties of 5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 535.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).