4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol

C22H22F4N2O2 — CID 20786216

IUPAC4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol
SMILESCC(C)(CC(O)(CNc1cccc2ncccc12)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C22H22F4N2O2/c1-20(2,16-11-14(23)8-9-19(16)29)12-21(30,22(24,25)26)13-28-18-7-3-6-17-15(18)5-4-10-27-17/h3-11,28-30H,12-13H2,1-2H3
InChIKeyBCEBCGJPCPOGCH-UHFFFAOYSA-N
MW422.42 g/mol
LogP5.15
Rot. Bonds6

About 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol

4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol (PubChem CID 20786216) has the molecular formula C22H22F4N2O2 and a molecular weight of 422.42 g/mol. Its IUPAC name is 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol
PubChem CID20786216
Molecular FormulaC22H22F4N2O2
Molecular Weight422.42 g/mol
Exact Mass422.16
IUPAC Name4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol
SMILESCC(C)(CC(O)(CNc1cccc2ncccc12)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C22H22F4N2O2/c1-20(2,16-11-14(23)8-9-19(16)29)12-21(30,22(24,25)26)13-28-18-7-3-6-17-15(18)5-4-10-27-17/h3-11,28-30H,12-13H2,1-2H3
InChIKeyBCEBCGJPCPOGCH-UHFFFAOYSA-N
XLogP5.15
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol?
The IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol (CID 20786216) is 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol?
The canonical SMILES for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol is CC(C)(CC(O)(CNc1cccc2ncccc12)C(F)(F)F)c1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol?
The InChIKey is BCEBCGJPCPOGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O2/c1-20(2,16-11-14(23)8-9-19(16)29)12-21(30,22(24,25)26)13-28-18-7-3-6-17-15(18)5-4-10-27-17/h3-11,28-30H,12-13H2,1-2H3.
What are the key properties of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol?
4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol has a molecular weight of 422.42 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(quinolin-5-ylamino)methyl]pentan-2-yl]phenol is sourced from PubChem (CID 20786216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).