6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile

C23H19F4N3O2 — CID 69450902

IUPAC6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile
SMILESC[C@H](c1ccc(C(F)(F)F)cc1)n1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21
InChIInChI=1S/C23H19F4N3O2/c1-14(15-2-4-17(5-3-15)23(25,26)27)30-13-16(12-28)22(31)18-10-19(24)21(11-20(18)30)29-6-8-32-9-7-29/h2-5,10-11,13-14H,6-9H2,1H3/t14-/m1/s1
InChIKeyIPCWMZKRSMSRCR-CQSZACIVSA-N
MW445.42 g/mol
LogP4.48
Rot. Bonds3

About 6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile

6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile (PubChem CID 69450902) has the molecular formula C23H19F4N3O2 and a molecular weight of 445.42 g/mol. Its IUPAC name is 6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile
PubChem CID69450902
Molecular FormulaC23H19F4N3O2
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile
SMILESC[C@H](c1ccc(C(F)(F)F)cc1)n1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21
InChIInChI=1S/C23H19F4N3O2/c1-14(15-2-4-17(5-3-15)23(25,26)27)30-13-16(12-28)22(31)18-10-19(24)21(11-20(18)30)29-6-8-32-9-7-29/h2-5,10-11,13-14H,6-9H2,1H3/t14-/m1/s1
InChIKeyIPCWMZKRSMSRCR-CQSZACIVSA-N
XLogP4.48
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile (CID 69450902) is 6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile is C[C@H](c1ccc(C(F)(F)F)cc1)n1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21.
What is the InChIKey of 6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile?
The InChIKey is IPCWMZKRSMSRCR-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19F4N3O2/c1-14(15-2-4-17(5-3-15)23(25,26)27)30-13-16(12-28)22(31)18-10-19(24)21(11-20(18)30)29-6-8-32-9-7-29/h2-5,10-11,13-14H,6-9H2,1H3/t14-/m1/s1.
What are the key properties of 6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile?
6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile has a molecular weight of 445.42 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile is sourced from PubChem (CID 69450902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).