1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one

C20H28F3N5O3 — CID 70845307

IUPAC1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one
SMILESO=C(CCCN1CCNCC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N5O3/c21-20(22,23)17-14-16(3-4-18(17)28(30)31)25-15-5-10-27(11-6-15)19(29)2-1-9-26-12-7-24-8-13-26/h3-4,14-15,24-25H,1-2,5-13H2
InChIKeyNSNMEGUXOMLGDV-UHFFFAOYSA-N
MW443.47 g/mol
LogP2.70
Rot. Bonds7

About 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one

1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one (PubChem CID 70845307) has the molecular formula C20H28F3N5O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one
PubChem CID70845307
Molecular FormulaC20H28F3N5O3
Molecular Weight443.47 g/mol
Exact Mass443.21
IUPAC Name1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one
SMILESO=C(CCCN1CCNCC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N5O3/c21-20(22,23)17-14-16(3-4-18(17)28(30)31)25-15-5-10-27(11-6-15)19(29)2-1-9-26-12-7-24-8-13-26/h3-4,14-15,24-25H,1-2,5-13H2
InChIKeyNSNMEGUXOMLGDV-UHFFFAOYSA-N
XLogP2.70
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 58576438
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 159987133
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
CID 58576655
4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
CID 58576429
methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one
CID 159827096
1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 88872729
4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
CID 58576159
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one
CID 58576800
N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide
CID 58577092
3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58577188
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one?
The IUPAC name of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one (CID 70845307) is 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one?
The canonical SMILES for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one is O=C(CCCN1CCNCC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one?
The InChIKey is NSNMEGUXOMLGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O3/c21-20(22,23)17-14-16(3-4-18(17)28(30)31)25-15-5-10-27(11-6-15)19(29)2-1-9-26-12-7-24-8-13-26/h3-4,14-15,24-25H,1-2,5-13H2.
What are the key properties of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one?
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one has a molecular weight of 443.47 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 70845307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).