[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C47H42Cl3F6N11O2 — CID 118022196

About [2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118022196) has the molecular formula C47H42Cl3F6N11O2 and a molecular weight of 1013.27 g/mol. Its IUPAC name is [2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: [2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 118022196
• Molecular Formula: C47H42Cl3F6N11O2
• Molecular Weight: 1013.27 g/mol
• Exact Mass: 1011.25
• IUPAC Name: [2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• SMILES: Cc1ccc(C(O)(c2ccc3nc(Cl)c(CC(F)(F)F)c(Cl)c3c2)c2cnnn2C)c(C)n1.Cc1ccc(C(O)(c2ccc3nc(N4CCC4)c(CC(F)(F)F)c(Cl)c3c2)c2cnnn2C)c(C)n1
• InChI: InChI=1S/C25H24ClF3N6O.C22H18Cl2F3N5O/c1-14-5-7-19(15(2)31-14)25(36,21-13-30-33-34(21)3)16-6-8-20-17(11-16)22(26)18(12-24(27,28)29)23(32-20)35-9-4-10-35;1-11-4-6-16(12(2)29-11)22(33,18-10-28-31-32(18)3)13-5-7-17-14(8-13)19(23)15(20(24)30-17)9-21(25,26)27/h5-8,11,13,36H,4,9-10,12H2,1-3H3;4-8,10,33H,9H2,1-3H3
• InChIKey: HIQRUZMOXGRWDJ-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 156.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.27
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 118022196) is [2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for [2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for [2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is Cc1ccc(C(O)(c2ccc3nc(Cl)c(CC(F)(F)F)c(Cl)c3c2)c2cnnn2C)c(C)n1.Cc1ccc(C(O)(c2ccc3nc(N4CCC4)c(CC(F)(F)F)c(Cl)c3c2)c2cnnn2C)c(C)n1.

What is the InChIKey of [2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is HIQRUZMOXGRWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O.C22H18Cl2F3N5O/c1-14-5-7-19(15(2)31-14)25(36,21-13-30-33-34(21)3)16-6-8-20-17(11-16)22(26)18(12-24(27,28)29)23(32-20)35-9-4-10-35;1-11-4-6-16(12(2)29-11)22(33,18-10-28-31-32(18)3)13-5-7-17-14(8-13)19(23)15(20(24)30-17)9-21(25,26)27/h5-8,11,13,36H,4,9-10,12H2,1-3H3;4-8,10,33H,9H2,1-3H3.

What are the key properties of [2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 1013.27 g/mol, XLogP of 9.70, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118022196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).