1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol

C22H20ClF3N2OS — CID 118443414

IUPAC1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
SMILESCC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(SC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C22H20ClF3N2OS/c1-20(2,3)21(29,16-11-27-13-28-12-16)18-9-6-15(10-19(18)23)14-4-7-17(8-5-14)30-22(24,25)26/h4-13,29H,1-3H3
InChIKeyIGWHZIWXJJRMKU-UHFFFAOYSA-N
MW452.93 g/mol
LogP6.69
Rot. Bonds4

About 1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol

1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol (PubChem CID 118443414) has the molecular formula C22H20ClF3N2OS and a molecular weight of 452.93 g/mol. Its IUPAC name is 1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol.

Molecular Properties

Compound Name1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
PubChem CID118443414
Molecular FormulaC22H20ClF3N2OS
Molecular Weight452.93 g/mol
Exact Mass452.09
IUPAC Name1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
SMILESCC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(SC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C22H20ClF3N2OS/c1-20(2,3)21(29,16-11-27-13-28-12-16)18-9-6-15(10-19(18)23)14-4-7-17(8-5-14)30-22(24,25)26/h4-13,29H,1-3H3
InChIKeyIGWHZIWXJJRMKU-UHFFFAOYSA-N
XLogP6.69
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.93
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
The IUPAC name of 1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol (CID 118443414) is 1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol.
What is the SMILES notation for 1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
The canonical SMILES for 1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol is CC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(SC(F)(F)F)cc2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
The InChIKey is IGWHZIWXJJRMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2OS/c1-20(2,3)21(29,16-11-27-13-28-12-16)18-9-6-15(10-19(18)23)14-4-7-17(8-5-14)30-22(24,25)26/h4-13,29H,1-3H3.
What are the key properties of 1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol has a molecular weight of 452.93 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol is sourced from PubChem (CID 118443414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).