3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol

C23H20Cl2F3NO3 — CID 90722235

IUPAC3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
SMILESCC(c1ccc(OCc2ccc(CO)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C23H20Cl2F3NO3/c1-14(22(31,23(26,27)28)17-8-9-29-21(25)10-17)19-7-6-18(11-20(19)24)32-13-16-4-2-15(12-30)3-5-16/h2-11,14,30-31H,12-13H2,1H3
InChIKeyZLWYMTAZKCENRH-UHFFFAOYSA-N
MW486.32 g/mol
LogP6.01
Rot. Bonds7

About 3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol

3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol (PubChem CID 90722235) has the molecular formula C23H20Cl2F3NO3 and a molecular weight of 486.32 g/mol. Its IUPAC name is 3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
PubChem CID90722235
Molecular FormulaC23H20Cl2F3NO3
Molecular Weight486.32 g/mol
Exact Mass485.08
IUPAC Name3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
SMILESCC(c1ccc(OCc2ccc(CO)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C23H20Cl2F3NO3/c1-14(22(31,23(26,27)28)17-8-9-29-21(25)10-17)19-7-6-18(11-20(19)24)32-13-16-4-2-15(12-30)3-5-16/h2-11,14,30-31H,12-13H2,1H3
InChIKeyZLWYMTAZKCENRH-UHFFFAOYSA-N
XLogP6.01
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.32
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 57421263
4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid
CID 59508755
3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 86629109
2-chloro-5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 46940559
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46940469
[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate
CID 90214714
ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate
CID 86629103
[5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate
CID 90214684
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
CID 46940555
tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate
CID 25254294
2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid
CID 46941004
3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid
CID 46941259

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol (CID 90722235) is 3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol is CC(c1ccc(OCc2ccc(CO)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is ZLWYMTAZKCENRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3NO3/c1-14(22(31,23(26,27)28)17-8-9-29-21(25)10-17)19-7-6-18(11-20(19)24)32-13-16-4-2-15(12-30)3-5-16/h2-11,14,30-31H,12-13H2,1H3.
What are the key properties of 3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 486.32 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 90722235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).