[4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate

C103H97Cl5F8N18O12S — CID 157279568

About [4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate

[4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 157279568) has the molecular formula C103H97Cl5F8N18O12S and a molecular weight of 2140.34 g/mol. Its IUPAC name is [4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate
• PubChem CID: 157279568
• Molecular Formula: C103H97Cl5F8N18O12S
• Molecular Weight: 2140.34 g/mol
• Exact Mass: 2136.56
• IUPAC Name: [4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate
• SMILES: CCOC(=O)c1c(C(F)(F)F)nc2ccc(C(O)(c3cccnc3)c3cccnc3)cc2c1C(F)(F)F.COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC1CCC(F)(F)CC1.COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC1CCS(=O)(=O)CC1.Cn1nncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(CN3CCCCC3)c(Cl)c2c1
• InChI: InChI=1S/C27H28ClF2N5O3.C26H28ClN5O5S.C25H24Cl3N5O.C25H17F6N3O3/c1-15-5-7-20(16(2)32-15)27(36,22-14-31-34-35(22)3)17-6-8-21-19(13-17)23(28)24(25(33-21)37-4)38-18-9-11-26(29,30)12-10-18;1-15-5-7-20(16(2)29-15)26(33,22-14-28-31-32(22)3)17-6-8-21-19(13-17)23(27)24(25(30-21)36-4)37-18-9-11-38(34,35)12-10-18;1-32-22(14-29-31-32)25(34,16-5-8-18(26)9-6-16)17-7-10-21-19(13-17)23(27)20(24(28)30-21)15-33-11-3-2-4-12-33;1-2-37-22(35)19-20(24(26,27)28)17-11-14(7-8-18(17)34-21(19)25(29,30)31)23(36,15-5-3-9-32-12-15)16-6-4-10-33-13-16/h5-8,13-14,18,36H,9-12H2,1-4H3;5-8,13-14,18,33H,9-12H2,1-4H3;5-10,13-14,34H,2-4,11-12,15H2,1H3;3-13,36H,2H2,1H3
• InChIKey: AZMSGPOUVWVRMT-UHFFFAOYSA-N
• XLogP: 19.67
• TPSA: 376.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2140.34
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate?

The IUPAC name of [4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate (CID 157279568) is [4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate.

What is the SMILES notation for [4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate?

The canonical SMILES for [4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)nc2ccc(C(O)(c3cccnc3)c3cccnc3)cc2c1C(F)(F)F.COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC1CCC(F)(F)CC1.COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC1CCS(=O)(=O)CC1.Cn1nncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(CN3CCCCC3)c(Cl)c2c1.

What is the InChIKey of [4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate?

The InChIKey is AZMSGPOUVWVRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N5O3.C26H28ClN5O5S.C25H24Cl3N5O.C25H17F6N3O3/c1-15-5-7-20(16(2)32-15)27(36,22-14-31-34-35(22)3)17-6-8-21-19(13-17)23(28)24(25(33-21)37-4)38-18-9-11-26(29,30)12-10-18;1-15-5-7-20(16(2)29-15)26(33,22-14-28-31-32(22)3)17-6-8-21-19(13-17)23(27)24(25(30-21)36-4)37-18-9-11-38(34,35)12-10-18;1-32-22(14-29-31-32)25(34,16-5-8-18(26)9-6-16)17-7-10-21-19(13-17)23(27)20(24(28)30-21)15-33-11-3-2-4-12-33;1-2-37-22(35)19-20(24(26,27)28)17-11-14(7-8-18(17)34-21(19)25(29,30)31)23(36,15-5-3-9-32-12-15)16-6-4-10-33-13-16/h5-8,13-14,18,36H,9-12H2,1-4H3;5-8,13-14,18,33H,9-12H2,1-4H3;5-10,13-14,34H,2-4,11-12,15H2,1H3;3-13,36H,2H2,1H3.

What are the key properties of [4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate?

[4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 2140.34 g/mol, XLogP of 19.67, 22 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-(4,4-difluorocyclohexyl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-(1,1-dioxothian-4-yl)oxy-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methyltriazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 157279568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).