3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

C32H37ClF8N4O7S — CID 87354409

About 3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87354409) has the molecular formula C32H37ClF8N4O7S and a molecular weight of 809.17 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87354409
• Molecular Formula: C32H37ClF8N4O7S
• Molecular Weight: 809.17 g/mol
• Exact Mass: 808.19
• IUPAC Name: 3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(CCNCCc1cccc(Cl)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCC(F)(F)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H35ClF2N4O3S.2C2HF3O2/c29-21-3-1-2-19(18-21)8-13-32-15-10-24(37)35(22-6-11-28(30,31)12-7-22)17-16-33-14-9-20-4-5-23(36)25-26(20)39-27(38)34-25;2*3-2(4,5)1(6)7/h1-5,18,22,32-33,36H,6-17H2,(H,34,38);2*(H,6,7)
• InChIKey: LQMPTNRRDKJEPH-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 172.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.17
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 87354409) is 3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is O=C(CCNCCc1cccc(Cl)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCC(F)(F)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LQMPTNRRDKJEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF2N4O3S.2C2HF3O2/c29-21-3-1-2-19(18-21)8-13-32-15-10-24(37)35(22-6-11-28(30,31)12-7-22)17-16-33-14-9-20-4-5-23(36)25-26(20)39-27(38)34-25;2*3-2(4,5)1(6)7/h1-5,18,22,32-33,36H,6-17H2,(H,34,38);2*(H,6,7).

What are the key properties of 3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 809.17 g/mol, XLogP of 5.98, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87354409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).