2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one

C19H15ClF9N3O — CID 18549230

IUPAC2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1c(Cl)c(C(F)(F)F)nc(Nc2cc(C(F)(F)F)ccc2C(F)(F)F)n1C1CCCCC1
InChIInChI=1S/C19H15ClF9N3O/c20-13-14(19(27,28)29)31-16(32(15(13)33)10-4-2-1-3-5-10)30-12-8-9(17(21,22)23)6-7-11(12)18(24,25)26/h6-8,10H,1-5H2,(H,30,31)
InChIKeyMBOGKUCARAZPLB-UHFFFAOYSA-N
MW507.78 g/mol
LogP7.20
Rot. Bonds3

About 2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one

2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 18549230) has the molecular formula C19H15ClF9N3O and a molecular weight of 507.78 g/mol. Its IUPAC name is 2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID18549230
Molecular FormulaC19H15ClF9N3O
Molecular Weight507.78 g/mol
Exact Mass507.08
IUPAC Name2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1c(Cl)c(C(F)(F)F)nc(Nc2cc(C(F)(F)F)ccc2C(F)(F)F)n1C1CCCCC1
InChIInChI=1S/C19H15ClF9N3O/c20-13-14(19(27,28)29)31-16(32(15(13)33)10-4-2-1-3-5-10)30-12-8-9(17(21,22)23)6-7-11(12)18(24,25)26/h6-8,10H,1-5H2,(H,30,31)
InChIKeyMBOGKUCARAZPLB-UHFFFAOYSA-N
XLogP7.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.78
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one (CID 18549230) is 2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one is O=c1c(Cl)c(C(F)(F)F)nc(Nc2cc(C(F)(F)F)ccc2C(F)(F)F)n1C1CCCCC1.
What is the InChIKey of 2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is MBOGKUCARAZPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF9N3O/c20-13-14(19(27,28)29)31-16(32(15(13)33)10-4-2-1-3-5-10)30-12-8-9(17(21,22)23)6-7-11(12)18(24,25)26/h6-8,10H,1-5H2,(H,30,31).
What are the key properties of 2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one?
2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 507.78 g/mol, XLogP of 7.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 18549230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).