[3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate

C21H19F3N2O4 — CID 108548568

IUPAC[3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NC2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)c1
InChIInChI=1S/C21H19F3N2O4/c1-12(27)30-15-4-2-3-13(11-15)20(28)25-14-7-9-26(10-8-14)21(29)16-5-6-17(22)19(24)18(16)23/h2-6,11,14H,7-10H2,1H3,(H,25,28)
InChIKeyVNMBNJSNGSGSIW-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.06
Rot. Bonds4

About [3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate

[3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate (PubChem CID 108548568) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is [3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
PubChem CID108548568
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name[3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NC2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)c1
InChIInChI=1S/C21H19F3N2O4/c1-12(27)30-15-4-2-3-13(11-15)20(28)25-14-7-9-26(10-8-14)21(29)16-5-6-17(22)19(24)18(16)23/h2-6,11,14H,7-10H2,1H3,(H,25,28)
InChIKeyVNMBNJSNGSGSIW-UHFFFAOYSA-N
XLogP3.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308
[3-[[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108548503
[3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927579
[3-[4-[(4-phenylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108549433
[3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927552
N-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]-3-methoxybenzamide
CID 108559737
[3-[[1-(2-cyclohexylacetyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927513
[3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927398
[3-[4-[(4-propan-2-ylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108563357
[3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108559036
[3-[[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108548550
prop-2-enyl 4-[(3-acetyloxybenzoyl)amino]piperidine-1-carboxylate
CID 108559049

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate (CID 108548568) is [3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NC2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)c1.
What is the InChIKey of [3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate?
The InChIKey is VNMBNJSNGSGSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-12(27)30-15-4-2-3-13(11-15)20(28)25-14-7-9-26(10-8-14)21(29)16-5-6-17(22)19(24)18(16)23/h2-6,11,14H,7-10H2,1H3,(H,25,28).
What are the key properties of [3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate?
[3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate has a molecular weight of 420.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108548568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).