[3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone

C48H51ClF6N8O4 — CID 129313888

About [3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone

[3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone (PubChem CID 129313888) has the molecular formula C48H51ClF6N8O4 and a molecular weight of 953.43 g/mol. Its IUPAC name is [3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone.

Molecular Properties

• Compound Name: [3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone
• PubChem CID: 129313888
• Molecular Formula: C48H51ClF6N8O4
• Molecular Weight: 953.43 g/mol
• Exact Mass: 952.36
• IUPAC Name: [3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone
• SMILES: COc1nc2ccc(C(O)c3cnc(C)n3C)cc2c(Cl)c1C1CCC(C2CCCN(C(=O)c3c(C(F)(F)F)nc4ccc(C(O)(c5cncn5C)C5CCNCC5)cc4c3C(F)(F)F)C2)C1
• InChI: InChI=1S/C48H51ClF6N8O4/c1-25-58-21-36(62(25)3)42(64)28-9-11-35-33(19-28)41(49)38(44(60-35)67-4)27-8-7-26(18-27)29-6-5-17-63(23-29)45(65)39-40(47(50,51)52)32-20-31(10-12-34(32)59-43(39)48(53,54)55)46(66,30-13-15-56-16-14-30)37-22-57-24-61(37)2/h9-12,19-22,24,26-27,29-30,42,56,64,66H,5-8,13-18,23H2,1-4H3
• InChIKey: CFCQNQFVMQPOSP-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 143.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.43
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone?

The IUPAC name of [3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone (CID 129313888) is [3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone.

What is the SMILES notation for [3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone?

The canonical SMILES for [3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone is COc1nc2ccc(C(O)c3cnc(C)n3C)cc2c(Cl)c1C1CCC(C2CCCN(C(=O)c3c(C(F)(F)F)nc4ccc(C(O)(c5cncn5C)C5CCNCC5)cc4c3C(F)(F)F)C2)C1.

What is the InChIKey of [3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone?

The InChIKey is CFCQNQFVMQPOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51ClF6N8O4/c1-25-58-21-36(62(25)3)42(64)28-9-11-35-33(19-28)41(49)38(44(60-35)67-4)27-8-7-26(18-27)29-6-5-17-63(23-29)45(65)39-40(47(50,51)52)32-20-31(10-12-34(32)59-43(39)48(53,54)55)46(66,30-13-15-56-16-14-30)37-22-57-24-61(37)2/h9-12,19-22,24,26-27,29-30,42,56,64,66H,5-8,13-18,23H2,1-4H3.

What are the key properties of [3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone?

[3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone has a molecular weight of 953.43 g/mol, XLogP of 9.01, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]piperidin-1-yl]-[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]methanone is sourced from PubChem (CID 129313888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).