2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride

C22H21Cl2F2NO2 — CID 68790527

IUPAC2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride
SMILESCC(C)(O)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.Cl
InChIInChI=1S/C22H20ClF2NO2.ClH/c1-22(2,27)20-9-7-15(13-26-20)10-14-6-8-19(28-21(24)25)18(11-14)16-4-3-5-17(23)12-16;/h3-9,11-13,21,27H,10H2,1-2H3;1H
InChIKeyDLZPMKCABWEGSW-UHFFFAOYSA-N
MW440.32 g/mol
LogP6.24
Rot. Bonds6

About 2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride

2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride (PubChem CID 68790527) has the molecular formula C22H21Cl2F2NO2 and a molecular weight of 440.32 g/mol. Its IUPAC name is 2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride
PubChem CID68790527
Molecular FormulaC22H21Cl2F2NO2
Molecular Weight440.32 g/mol
Exact Mass439.09
IUPAC Name2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride
SMILESCC(C)(O)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.Cl
InChIInChI=1S/C22H20ClF2NO2.ClH/c1-22(2,27)20-9-7-15(13-26-20)10-14-6-8-19(28-21(24)25)18(11-14)16-4-3-5-17(23)12-16;/h3-9,11-13,21,27H,10H2,1-2H3;1H
InChIKeyDLZPMKCABWEGSW-UHFFFAOYSA-N
XLogP6.24
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride?
The IUPAC name of 2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride (CID 68790527) is 2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride.
What is the SMILES notation for 2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride?
The canonical SMILES for 2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride is CC(C)(O)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.Cl.
What is the InChIKey of 2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride?
The InChIKey is DLZPMKCABWEGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2NO2.ClH/c1-22(2,27)20-9-7-15(13-26-20)10-14-6-8-19(28-21(24)25)18(11-14)16-4-3-5-17(23)12-16;/h3-9,11-13,21,27H,10H2,1-2H3;1H.
What are the key properties of 2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride?
2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride has a molecular weight of 440.32 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride is sourced from PubChem (CID 68790527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).