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

C19H23F3N4O4 — CID 56512140

IUPAC1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C19H23F3N4O4/c20-19(21,22)14-4-5-15(16(12-14)26(29)30)23-7-6-17(27)24-8-10-25(11-9-24)18(28)13-2-1-3-13/h4-5,12-13,23H,1-3,6-11H2
InChIKeyHKMMRSFJTLKZCD-UHFFFAOYSA-N
MW428.41 g/mol
LogP2.89
Rot. Bonds6

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

1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one (PubChem CID 56512140) has the molecular formula C19H23F3N4O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one.

Molecular Properties

Compound Name1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
PubChem CID56512140
Molecular FormulaC19H23F3N4O4
Molecular Weight428.41 g/mol
Exact Mass428.17
IUPAC Name1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C19H23F3N4O4/c20-19(21,22)14-4-5-15(16(12-14)26(29)30)23-7-6-17(27)24-8-10-25(11-9-24)18(28)13-2-1-3-13/h4-5,12-13,23H,1-3,6-11H2
InChIKeyHKMMRSFJTLKZCD-UHFFFAOYSA-N
XLogP2.89
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837953
1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837614
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride
CID 119544614
N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide
CID 46432136
N-methyl-2-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]acetamide
CID 134040705
1-[3-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 119396680
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 120816029
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide
CID 41257436
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The IUPAC name of 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one (CID 56512140) is 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one.
What is the SMILES notation for 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The canonical SMILES for 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one is O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(C(=O)C2CCC2)CC1.
What is the InChIKey of 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The InChIKey is HKMMRSFJTLKZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O4/c20-19(21,22)14-4-5-15(16(12-14)26(29)30)23-7-6-17(27)24-8-10-25(11-9-24)18(28)13-2-1-3-13/h4-5,12-13,23H,1-3,6-11H2.
What are the key properties of 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one has a molecular weight of 428.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one is sourced from PubChem (CID 56512140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).