2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol

C22H21F3N2OS — CID 118443413

IUPAC2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol
SMILESCC(C)(C)C(O)(c1ccc(-c2ccc(SC(F)(F)F)cc2)cc1)c1cncnc1
InChIInChI=1S/C22H21F3N2OS/c1-20(2,3)21(28,18-12-26-14-27-13-18)17-8-4-15(5-9-17)16-6-10-19(11-7-16)29-22(23,24)25/h4-14,28H,1-3H3
InChIKeyBJHWGCOPYZOAKO-UHFFFAOYSA-N
MW418.48 g/mol
LogP6.04
Rot. Bonds4

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

2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol (PubChem CID 118443413) has the molecular formula C22H21F3N2OS and a molecular weight of 418.48 g/mol. Its IUPAC name is 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol
PubChem CID118443413
Molecular FormulaC22H21F3N2OS
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol
SMILESCC(C)(C)C(O)(c1ccc(-c2ccc(SC(F)(F)F)cc2)cc1)c1cncnc1
InChIInChI=1S/C22H21F3N2OS/c1-20(2,3)21(28,18-12-26-14-27-13-18)17-8-4-15(5-9-17)16-6-10-19(11-7-16)29-22(23,24)25/h4-14,28H,1-3H3
InChIKeyBJHWGCOPYZOAKO-UHFFFAOYSA-N
XLogP6.04
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol?
The IUPAC name of 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol (CID 118443413) is 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol is CC(C)(C)C(O)(c1ccc(-c2ccc(SC(F)(F)F)cc2)cc1)c1cncnc1.
What is the InChIKey of 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol?
The InChIKey is BJHWGCOPYZOAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2OS/c1-20(2,3)21(28,18-12-26-14-27-13-18)17-8-4-15(5-9-17)16-6-10-19(11-7-16)29-22(23,24)25/h4-14,28H,1-3H3.
What are the key properties of 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol?
2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol has a molecular weight of 418.48 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol is sourced from PubChem (CID 118443413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).