1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol

C24H22F3N5O3S — CID 67261376

IUPAC1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)c3ccc(S(C)(=O)=O)cc3)[nH]2)c1
InChIInChI=1S/C24H22F3N5O3S/c1-14-10-15(12-17(11-14)30-22-28-9-8-20(32-22)24(25,26)27)19-13-29-21(31-19)23(2,33)16-4-6-18(7-5-16)36(3,34)35/h4-13,33H,1-3H3,(H,29,31)(H,28,30,32)
InChIKeyCVEBJNWSLBZWPE-UHFFFAOYSA-N
MW517.53 g/mol
LogP4.60
Rot. Bonds6

About 1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol

1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol (PubChem CID 67261376) has the molecular formula C24H22F3N5O3S and a molecular weight of 517.53 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol
PubChem CID67261376
Molecular FormulaC24H22F3N5O3S
Molecular Weight517.53 g/mol
Exact Mass517.14
IUPAC Name1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)c3ccc(S(C)(=O)=O)cc3)[nH]2)c1
InChIInChI=1S/C24H22F3N5O3S/c1-14-10-15(12-17(11-14)30-22-28-9-8-20(32-22)24(25,26)27)19-13-29-21(31-19)23(2,33)16-4-6-18(7-5-16)36(3,34)35/h4-13,33H,1-3H3,(H,29,31)(H,28,30,32)
InChIKeyCVEBJNWSLBZWPE-UHFFFAOYSA-N
XLogP4.60
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol?
The IUPAC name of 1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol (CID 67261376) is 1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)c3ccc(S(C)(=O)=O)cc3)[nH]2)c1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol?
The InChIKey is CVEBJNWSLBZWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3S/c1-14-10-15(12-17(11-14)30-22-28-9-8-20(32-22)24(25,26)27)19-13-29-21(31-19)23(2,33)16-4-6-18(7-5-16)36(3,34)35/h4-13,33H,1-3H3,(H,29,31)(H,28,30,32).
What are the key properties of 1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol?
1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol has a molecular weight of 517.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1H-imidazol-2-yl]ethanol is sourced from PubChem (CID 67261376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).