1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one

C22H27F3N6O3 — CID 55433307

IUPAC1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
SMILESCc1cc(N2CCN(C(=O)CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)nc(C(C)C)n1
InChIInChI=1S/C22H27F3N6O3/c1-14(2)21-27-15(3)12-19(28-21)29-8-10-30(11-9-29)20(32)6-7-26-17-5-4-16(22(23,24)25)13-18(17)31(33)34/h4-5,12-14,26H,6-11H2,1-3H3
InChIKeyFRXGSRYYKVYBFG-UHFFFAOYSA-N
MW480.49 g/mol
LogP3.99
Rot. Bonds7

About 1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one

1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one (PubChem CID 55433307) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one.

Molecular Properties

Compound Name1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
PubChem CID55433307
Molecular FormulaC22H27F3N6O3
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC Name1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
SMILESCc1cc(N2CCN(C(=O)CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)nc(C(C)C)n1
InChIInChI=1S/C22H27F3N6O3/c1-14(2)21-27-15(3)12-19(28-21)29-8-10-30(11-9-29)20(32)6-7-26-17-5-4-16(22(23,24)25)13-18(17)31(33)34/h4-5,12-14,26H,6-11H2,1-3H3
InChIKeyFRXGSRYYKVYBFG-UHFFFAOYSA-N
XLogP3.99
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide
CID 46432136
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 134063660
N-methyl-2-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]acetamide
CID 134040705
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 56512140
1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837953
1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride
CID 119544614
4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720883
3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 55447654
1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133336093
3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119256136
1-(2,2-dimethylmorpholin-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 86981354

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The IUPAC name of 1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one (CID 55433307) is 1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one.
What is the SMILES notation for 1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The canonical SMILES for 1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one is Cc1cc(N2CCN(C(=O)CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)nc(C(C)C)n1.
What is the InChIKey of 1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The InChIKey is FRXGSRYYKVYBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O3/c1-14(2)21-27-15(3)12-19(28-21)29-8-10-30(11-9-29)20(32)6-7-26-17-5-4-16(22(23,24)25)13-18(17)31(33)34/h4-5,12-14,26H,6-11H2,1-3H3.
What are the key properties of 1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one has a molecular weight of 480.49 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one is sourced from PubChem (CID 55433307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).