[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate

C24H21ClF3N3O3 — CID 142737904

IUPAC[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cncn2C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C24H21ClF3N3O3/c1-15(32)34-19-5-2-16(3-6-19)22-13-29-14-31(22)18-8-10-30(11-9-18)23(33)17-4-7-21(25)20(12-17)24(26,27)28/h2-7,12-14,18H,8-11H2,1H3
InChIKeyZFKVFSCZJVXRAB-UHFFFAOYSA-N
MW491.90 g/mol
LogP5.62
Rot. Bonds4

About [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate

[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate (PubChem CID 142737904) has the molecular formula C24H21ClF3N3O3 and a molecular weight of 491.90 g/mol. Its IUPAC name is [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate
PubChem CID142737904
Molecular FormulaC24H21ClF3N3O3
Molecular Weight491.90 g/mol
Exact Mass491.12
IUPAC Name[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cncn2C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C24H21ClF3N3O3/c1-15(32)34-19-5-2-16(3-6-19)22-13-29-14-31(22)18-8-10-30(11-9-18)23(33)17-4-7-21(25)20(12-17)24(26,27)28/h2-7,12-14,18H,8-11H2,1H3
InChIKeyZFKVFSCZJVXRAB-UHFFFAOYSA-N
XLogP5.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate?
The IUPAC name of [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate (CID 142737904) is [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2cncn2C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate?
The InChIKey is ZFKVFSCZJVXRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O3/c1-15(32)34-19-5-2-16(3-6-19)22-13-29-14-31(22)18-8-10-30(11-9-18)23(33)17-4-7-21(25)20(12-17)24(26,27)28/h2-7,12-14,18H,8-11H2,1H3.
What are the key properties of [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate?
[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate has a molecular weight of 491.90 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] acetate is sourced from PubChem (CID 142737904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).