4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C21H21F6N5O2 — CID 174550371

IUPAC4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(C#N)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20F3N5.C2HF3O2/c1-13(2)26-7-9-27(10-8-26)18-11-16(24-17(12-23)25-18)14-3-5-15(6-4-14)19(20,21)22;3-2(4,5)1(6)7/h3-6,11,13H,7-10H2,1-2H3;(H,6,7)
InChIKeyLVGDXZUPOYLOKN-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.20
Rot. Bonds3

About 4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid

4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 174550371) has the molecular formula C21H21F6N5O2 and a molecular weight of 489.42 g/mol. Its IUPAC name is 4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID174550371
Molecular FormulaC21H21F6N5O2
Molecular Weight489.42 g/mol
Exact Mass489.16
IUPAC Name4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(C#N)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20F3N5.C2HF3O2/c1-13(2)26-7-9-27(10-8-26)18-11-16(24-17(12-23)25-18)14-3-5-15(6-4-14)19(20,21)22;3-2(4,5)1(6)7/h3-6,11,13H,7-10H2,1-2H3;(H,6,7)
InChIKeyLVGDXZUPOYLOKN-UHFFFAOYSA-N
XLogP4.20
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 174550371) is 4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid is CC(C)N1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(C#N)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is LVGDXZUPOYLOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5.C2HF3O2/c1-13(2)26-7-9-27(10-8-26)18-11-16(24-17(12-23)25-18)14-3-5-15(6-4-14)19(20,21)22;3-2(4,5)1(6)7/h3-6,11,13H,7-10H2,1-2H3;(H,6,7).
What are the key properties of 4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 489.42 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174550371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).