4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol

C24H23F4N3O — CID 58089419

IUPAC4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cccc(-c2c(NC3CCC(O)CC3)nc(C(F)(F)F)nc2-c2ccc(F)cc2)c1
InChIInChI=1S/C24H23F4N3O/c1-14-3-2-4-16(13-14)20-21(15-5-7-17(25)8-6-15)30-23(24(26,27)28)31-22(20)29-18-9-11-19(32)12-10-18/h2-8,13,18-19,32H,9-12H2,1H3,(H,29,30,31)
InChIKeyCEHMFZBJIRCVKZ-UHFFFAOYSA-N
MW445.46 g/mol
LogP5.99
Rot. Bonds4

About 4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 58089419) has the molecular formula C24H23F4N3O and a molecular weight of 445.46 g/mol. Its IUPAC name is 4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID58089419
Molecular FormulaC24H23F4N3O
Molecular Weight445.46 g/mol
Exact Mass445.18
IUPAC Name4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cccc(-c2c(NC3CCC(O)CC3)nc(C(F)(F)F)nc2-c2ccc(F)cc2)c1
InChIInChI=1S/C24H23F4N3O/c1-14-3-2-4-16(13-14)20-21(15-5-7-17(25)8-6-15)30-23(24(26,27)28)31-22(20)29-18-9-11-19(32)12-10-18/h2-8,13,18-19,32H,9-12H2,1H3,(H,29,30,31)
InChIKeyCEHMFZBJIRCVKZ-UHFFFAOYSA-N
XLogP5.99
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 58089419) is 4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol is Cc1cccc(-c2c(NC3CCC(O)CC3)nc(C(F)(F)F)nc2-c2ccc(F)cc2)c1.
What is the InChIKey of 4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is CEHMFZBJIRCVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O/c1-14-3-2-4-16(13-14)20-21(15-5-7-17(25)8-6-15)30-23(24(26,27)28)31-22(20)29-18-9-11-19(32)12-10-18/h2-8,13,18-19,32H,9-12H2,1H3,(H,29,30,31).
What are the key properties of 4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 445.46 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 58089419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).