(2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol

C24H23F5N2O2 — CID 66969271

IUPAC(2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol
SMILESCC[C@H](C[C@@](O)(/C=N/c1cc(F)cc2nc(C)ccc12)C(F)(F)F)c1cccc(F)c1OC
InChIInChI=1S/C24H23F5N2O2/c1-4-15(17-6-5-7-19(26)22(17)33-3)12-23(32,24(27,28)29)13-30-20-10-16(25)11-21-18(20)9-8-14(2)31-21/h5-11,13,15,32H,4,12H2,1-3H3/b30-13+/t15-,23-/m1/s1
InChIKeyYKFWYDSINQMRJS-FCJGQMPZSA-N
MW466.45 g/mol
LogP6.41
Rot. Bonds7

About (2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol

(2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol (PubChem CID 66969271) has the molecular formula C24H23F5N2O2 and a molecular weight of 466.45 g/mol. Its IUPAC name is (2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol.

Molecular Properties

Compound Name(2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol
PubChem CID66969271
Molecular FormulaC24H23F5N2O2
Molecular Weight466.45 g/mol
Exact Mass466.17
IUPAC Name(2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol
SMILESCC[C@H](C[C@@](O)(/C=N/c1cc(F)cc2nc(C)ccc12)C(F)(F)F)c1cccc(F)c1OC
InChIInChI=1S/C24H23F5N2O2/c1-4-15(17-6-5-7-19(26)22(17)33-3)12-23(32,24(27,28)29)13-30-20-10-16(25)11-21-18(20)9-8-14(2)31-21/h5-11,13,15,32H,4,12H2,1-3H3/b30-13+/t15-,23-/m1/s1
InChIKeyYKFWYDSINQMRJS-FCJGQMPZSA-N
XLogP6.41
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol?
The IUPAC name of (2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol (CID 66969271) is (2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol.
What is the SMILES notation for (2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol?
The canonical SMILES for (2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol is CC[C@H](C[C@@](O)(/C=N/c1cc(F)cc2nc(C)ccc12)C(F)(F)F)c1cccc(F)c1OC.
What is the InChIKey of (2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol?
The InChIKey is YKFWYDSINQMRJS-FCJGQMPZSA-N. The full InChI is InChI=1S/C24H23F5N2O2/c1-4-15(17-6-5-7-19(26)22(17)33-3)12-23(32,24(27,28)29)13-30-20-10-16(25)11-21-18(20)9-8-14(2)31-21/h5-11,13,15,32H,4,12H2,1-3H3/b30-13+/t15-,23-/m1/s1.
What are the key properties of (2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol?
(2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol has a molecular weight of 466.45 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol is sourced from PubChem (CID 66969271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).