5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid)

C55H51Cl2F6N5O4 — CID 165015582

About 5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid)

5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 165015582) has the molecular formula C55H51Cl2F6N5O4 and a molecular weight of 1030.94 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 165015582
• Molecular Formula: C55H51Cl2F6N5O4
• Molecular Weight: 1030.94 g/mol
• Exact Mass: 1029.32
• IUPAC Name: 5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Clc1cccc(C2=CCc3ncc(-c4ccc(CN5CCCCC5)cc4)cc32)c1.Clc1cccc(C2=CCc3ncc(-c4ccc(CN5CCNCC5)cc4)cc32)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H25ClN2.C25H24ClN3.2C2HF3O2/c27-23-6-4-5-21(15-23)24-11-12-26-25(24)16-22(17-28-26)20-9-7-19(8-10-20)18-29-13-2-1-3-14-29;26-22-3-1-2-20(14-22)23-8-9-25-24(23)15-21(16-28-25)19-6-4-18(5-7-19)17-29-12-10-27-11-13-29;2*3-2(4,5)1(6)7/h4-11,15-17H,1-3,12-14,18H2;1-8,14-16,27H,9-13,17H2;2*(H,6,7)
• InChIKey: MVCNHXALVDWYRR-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.94
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 165015582) is 5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid) is Clc1cccc(C2=CCc3ncc(-c4ccc(CN5CCCCC5)cc4)cc32)c1.Clc1cccc(C2=CCc3ncc(-c4ccc(CN5CCNCC5)cc4)cc32)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MVCNHXALVDWYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2.C25H24ClN3.2C2HF3O2/c27-23-6-4-5-21(15-23)24-11-12-26-25(24)16-22(17-28-26)20-9-7-19(8-10-20)18-29-13-2-1-3-14-29;26-22-3-1-2-20(14-22)23-8-9-25-24(23)15-21(16-28-25)19-6-4-18(5-7-19)17-29-12-10-27-11-13-29;2*3-2(4,5)1(6)7/h4-11,15-17H,1-3,12-14,18H2;1-8,14-16,27H,9-13,17H2;2*(H,6,7).

What are the key properties of 5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid)?

5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1030.94 g/mol, XLogP of 12.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 165015582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).