2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine

C50H37ClF14N4O — CID 87428080

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine
SMILESCc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2cc(F)ccc2c1Cl.Cc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIInChI=1S/C32H28F7N3O.C18H9ClF7N/c1-18-28(19-12-20(31(34,35)36)14-21(13-19)32(37,38)39)40-26-15-22(33)4-6-24(26)29(18)42-17-30(2,3)25-7-5-23(16-27(25)42)41-8-10-43-11-9-41;1-8-15(19)13-3-2-12(20)7-14(13)27-16(8)9-4-10(17(21,22)23)6-11(5-9)18(24,25)26/h4-7,12-16H,8-11,17H2,1-3H3;2-7H,1H3
InChIKeyOJWMIFSTKPOBRS-UHFFFAOYSA-N
MW1011.30 g/mol
LogP15.69
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine

2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine (PubChem CID 87428080) has the molecular formula C50H37ClF14N4O and a molecular weight of 1011.30 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine
PubChem CID87428080
Molecular FormulaC50H37ClF14N4O
Molecular Weight1011.30 g/mol
Exact Mass1010.24
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine
SMILESCc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2cc(F)ccc2c1Cl.Cc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIInChI=1S/C32H28F7N3O.C18H9ClF7N/c1-18-28(19-12-20(31(34,35)36)14-21(13-19)32(37,38)39)40-26-15-22(33)4-6-24(26)29(18)42-17-30(2,3)25-7-5-23(16-27(25)42)41-8-10-43-11-9-41;1-8-15(19)13-3-2-12(20)7-14(13)27-16(8)9-4-10(17(21,22)23)6-11(5-9)18(24,25)26/h4-7,12-16H,8-11,17H2,1-3H3;2-7H,1H3
InChIKeyOJWMIFSTKPOBRS-UHFFFAOYSA-N
XLogP15.69
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.30
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine (CID 87428080) is 2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine is Cc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2cc(F)ccc2c1Cl.Cc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine?
The InChIKey is OJWMIFSTKPOBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F7N3O.C18H9ClF7N/c1-18-28(19-12-20(31(34,35)36)14-21(13-19)32(37,38)39)40-26-15-22(33)4-6-24(26)29(18)42-17-30(2,3)25-7-5-23(16-27(25)42)41-8-10-43-11-9-41;1-8-15(19)13-3-2-12(20)7-14(13)27-16(8)9-4-10(17(21,22)23)6-11(5-9)18(24,25)26/h4-7,12-16H,8-11,17H2,1-3H3;2-7H,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine?
2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine has a molecular weight of 1011.30 g/mol, XLogP of 15.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-7-fluoro-3-methylquinoline;4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine is sourced from PubChem (CID 87428080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).