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

C32H28F7N3O — CID 50938607

IUPAC4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-5-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)nc2cccc(F)c2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIInChI=1S/C32H28F7N3O/c1-18-28(19-13-20(31(34,35)36)15-21(14-19)32(37,38)39)40-25-6-4-5-24(33)27(25)29(18)42-17-30(2,3)23-8-7-22(16-26(23)42)41-9-11-43-12-10-41/h4-8,13-16H,9-12,17H2,1-3H3
InChIKeyBZSGBCMMSNJJRD-UHFFFAOYSA-N
MW603.58 g/mol
LogP8.65
Rot. Bonds3

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

4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine (PubChem CID 50938607) has the molecular formula C32H28F7N3O and a molecular weight of 603.58 g/mol. Its IUPAC name is 4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine.

Molecular Properties

Compound Name4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine
PubChem CID50938607
Molecular FormulaC32H28F7N3O
Molecular Weight603.58 g/mol
Exact Mass603.21
IUPAC Name4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-5-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)nc2cccc(F)c2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIInChI=1S/C32H28F7N3O/c1-18-28(19-13-20(31(34,35)36)15-21(14-19)32(37,38)39)40-25-6-4-5-24(33)27(25)29(18)42-17-30(2,3)23-8-7-22(16-26(23)42)41-9-11-43-12-10-41/h4-8,13-16H,9-12,17H2,1-3H3
InChIKeyBZSGBCMMSNJJRD-UHFFFAOYSA-N
XLogP8.65
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.58
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine?
The IUPAC name of 4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine (CID 50938607) is 4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine.
What is the SMILES notation for 4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine?
The canonical SMILES for 4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-5-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)nc2cccc(F)c2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21.
What is the InChIKey of 4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine?
The InChIKey is BZSGBCMMSNJJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F7N3O/c1-18-28(19-13-20(31(34,35)36)15-21(14-19)32(37,38)39)40-25-6-4-5-24(33)27(25)29(18)42-17-30(2,3)23-8-7-22(16-26(23)42)41-9-11-43-12-10-41/h4-8,13-16H,9-12,17H2,1-3H3.
What are the key properties of 4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine?
4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine has a molecular weight of 603.58 g/mol, XLogP of 8.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine is sourced from PubChem (CID 50938607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).