3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid)

C30H37ClF6N4O6 — CID 18348847

About 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid)

3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 18348847) has the molecular formula C30H37ClF6N4O6 and a molecular weight of 699.09 g/mol. Its IUPAC name is 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 18348847
• Molecular Formula: C30H37ClF6N4O6
• Molecular Weight: 699.09 g/mol
• Exact Mass: 698.23
• IUPAC Name: 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CCCN1CCCC1)C1CCCC1
• InChI: InChI=1S/C26H35ClN4O2.2C2HF3O2/c27-22-18-21(19-25(20-22)33-17-12-29-23-8-10-28-11-9-23)26(32)31(24-6-1-2-7-24)16-5-15-30-13-3-4-14-30;2*3-2(4,5)1(6)7/h8-11,18-20,24H,1-7,12-17H2,(H,28,29);2*(H,6,7)
• InChIKey: CWQYHHJMPQUEOL-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 132.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.09
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid) (CID 18348847) is 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CCCN1CCCC1)C1CCCC1.

What is the InChIKey of 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CWQYHHJMPQUEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O2.2C2HF3O2/c27-22-18-21(19-25(20-22)33-17-12-29-23-8-10-28-11-9-23)26(32)31(24-6-1-2-7-24)16-5-15-30-13-3-4-14-30;2*3-2(4,5)1(6)7/h8-11,18-20,24H,1-7,12-17H2,(H,28,29);2*(H,6,7).

What are the key properties of 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 699.09 g/mol, XLogP of 6.36, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 18348847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).