[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

C22H21ClF3N3O5 — CID 3680496

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCN(c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H21ClF3N3O5/c1-13-6-8-28(9-7-13)18-5-2-14(10-19(18)29(32)33)21(31)34-12-20(30)27-17-4-3-15(23)11-16(17)22(24,25)26/h2-5,10-11,13H,6-9,12H2,1H3,(H,27,30)
InChIKeyCTLCQZQSNCXKRB-UHFFFAOYSA-N
MW499.87 g/mol
LogP5.30
Rot. Bonds6

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 3680496) has the molecular formula C22H21ClF3N3O5 and a molecular weight of 499.87 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID3680496
Molecular FormulaC22H21ClF3N3O5
Molecular Weight499.87 g/mol
Exact Mass499.11
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCN(c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H21ClF3N3O5/c1-13-6-8-28(9-7-13)18-5-2-14(10-19(18)29(32)33)21(31)34-12-20(30)27-17-4-3-15(23)11-16(17)22(24,25)26/h2-5,10-11,13H,6-9,12H2,1H3,(H,27,30)
InChIKeyCTLCQZQSNCXKRB-UHFFFAOYSA-N
XLogP5.30
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.87
LogP ≤ 55.30
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (CID 3680496) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is CC1CCN(c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is CTLCQZQSNCXKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O5/c1-13-6-8-28(9-7-13)18-5-2-14(10-19(18)29(32)33)21(31)34-12-20(30)27-17-4-3-15(23)11-16(17)22(24,25)26/h2-5,10-11,13H,6-9,12H2,1H3,(H,27,30).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 499.87 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 3680496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).