6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide

C23H24F3N5O3 — CID 118166493

IUPAC6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CN2CCNC(=O)C2)nc(C2=CCC(Oc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C23H24F3N5O3/c24-23(25,26)15-3-7-18(8-4-15)34-17-5-1-14(2-6-17)22-29-16(11-19(30-22)21(27)33)12-31-10-9-28-20(32)13-31/h1,3-4,7-8,11,17H,2,5-6,9-10,12-13H2,(H2,27,33)(H,28,32)
InChIKeyIYFPFIOLWAPCES-UHFFFAOYSA-N
MW475.47 g/mol
LogP2.54
Rot. Bonds6

About 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide

6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide (PubChem CID 118166493) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
PubChem CID118166493
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CN2CCNC(=O)C2)nc(C2=CCC(Oc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C23H24F3N5O3/c24-23(25,26)15-3-7-18(8-4-15)34-17-5-1-14(2-6-17)22-29-16(11-19(30-22)21(27)33)12-31-10-9-28-20(32)13-31/h1,3-4,7-8,11,17H,2,5-6,9-10,12-13H2,(H2,27,33)(H,28,32)
InChIKeyIYFPFIOLWAPCES-UHFFFAOYSA-N
XLogP2.54
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide (CID 118166493) is 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide is NC(=O)c1cc(CN2CCNC(=O)C2)nc(C2=CCC(Oc3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
The InChIKey is IYFPFIOLWAPCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c24-23(25,26)15-3-7-18(8-4-15)34-17-5-1-14(2-6-17)22-29-16(11-19(30-22)21(27)33)12-31-10-9-28-20(32)13-31/h1,3-4,7-8,11,17H,2,5-6,9-10,12-13H2,(H2,27,33)(H,28,32).
What are the key properties of 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118166493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).