6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide

C19H18F3N3O3 — CID 118166479

IUPAC6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CO)nc(C2=CCC(Oc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)12-3-7-15(8-4-12)28-14-5-1-11(2-6-14)18-24-13(10-26)9-16(25-18)17(23)27/h1,3-4,7-9,14,26H,2,5-6,10H2,(H2,23,27)
InChIKeyLNTIXOYFCUQIJA-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.10
Rot. Bonds5

About 6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide

6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide (PubChem CID 118166479) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
PubChem CID118166479
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CO)nc(C2=CCC(Oc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)12-3-7-15(8-4-12)28-14-5-1-11(2-6-14)18-24-13(10-26)9-16(25-18)17(23)27/h1,3-4,7-9,14,26H,2,5-6,10H2,(H2,23,27)
InChIKeyLNTIXOYFCUQIJA-UHFFFAOYSA-N
XLogP3.10
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide (CID 118166479) is 6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide is NC(=O)c1cc(CO)nc(C2=CCC(Oc3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
The InChIKey is LNTIXOYFCUQIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-19(21,22)12-3-7-15(8-4-12)28-14-5-1-11(2-6-14)18-24-13(10-26)9-16(25-18)17(23)27/h1,3-4,7-9,14,26H,2,5-6,10H2,(H2,23,27).
What are the key properties of 6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide has a molecular weight of 393.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118166479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).