4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile

C29H25F2N3O2 — CID 118407286

IUPAC4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC(F)F)cc2)C[C@H](C)O1
InChIInChI=1S/C29H25F2N3O2/c1-18-16-34(17-19(2)35-18)23-12-10-22(11-13-23)26-15-33-27-24(21-8-6-20(14-32)7-9-21)4-3-5-25(27)28(26)36-29(30)31/h3-13,15,18-19,29H,16-17H2,1-2H3/t18-,19+
InChIKeyCUICSDDYTGKBHB-KDURUIRLSA-N
MW485.53 g/mol
LogP6.66
Rot. Bonds5

About 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile

4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile (PubChem CID 118407286) has the molecular formula C29H25F2N3O2 and a molecular weight of 485.53 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile
PubChem CID118407286
Molecular FormulaC29H25F2N3O2
Molecular Weight485.53 g/mol
Exact Mass485.19
IUPAC Name4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC(F)F)cc2)C[C@H](C)O1
InChIInChI=1S/C29H25F2N3O2/c1-18-16-34(17-19(2)35-18)23-12-10-22(11-13-23)26-15-33-27-24(21-8-6-20(14-32)7-9-21)4-3-5-25(27)28(26)36-29(30)31/h3-13,15,18-19,29H,16-17H2,1-2H3/t18-,19+
InChIKeyCUICSDDYTGKBHB-KDURUIRLSA-N
XLogP6.66
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile (CID 118407286) is 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile is C[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC(F)F)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile?
The InChIKey is CUICSDDYTGKBHB-KDURUIRLSA-N. The full InChI is InChI=1S/C29H25F2N3O2/c1-18-16-34(17-19(2)35-18)23-12-10-22(11-13-23)26-15-33-27-24(21-8-6-20(14-32)7-9-21)4-3-5-25(27)28(26)36-29(30)31/h3-13,15,18-19,29H,16-17H2,1-2H3/t18-,19+.
What are the key properties of 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile?
4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile has a molecular weight of 485.53 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).