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

C29H23ClF3N3O3 — CID 142737941

IUPAC[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzoate
SMILESO=C(Oc1ccc(-c2cncn2C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1)c1ccccc1
InChIInChI=1S/C29H23ClF3N3O3/c30-25-11-8-21(16-24(25)29(31,32)33)27(37)35-14-12-22(13-15-35)36-18-34-17-26(36)19-6-9-23(10-7-19)39-28(38)20-4-2-1-3-5-20/h1-11,16-18,22H,12-15H2
InChIKeyMHLXZKMJKVCEAE-UHFFFAOYSA-N
MW553.97 g/mol
LogP6.92
Rot. Bonds5

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

[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzoate (PubChem CID 142737941) has the molecular formula C29H23ClF3N3O3 and a molecular weight of 553.97 g/mol. Its IUPAC name is [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzoate
PubChem CID142737941
Molecular FormulaC29H23ClF3N3O3
Molecular Weight553.97 g/mol
Exact Mass553.14
IUPAC Name[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzoate
SMILESO=C(Oc1ccc(-c2cncn2C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1)c1ccccc1
InChIInChI=1S/C29H23ClF3N3O3/c30-25-11-8-21(16-24(25)29(31,32)33)27(37)35-14-12-22(13-15-35)36-18-34-17-26(36)19-6-9-23(10-7-19)39-28(38)20-4-2-1-3-5-20/h1-11,16-18,22H,12-15H2
InChIKeyMHLXZKMJKVCEAE-UHFFFAOYSA-N
XLogP6.92
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.97
LogP ≤ 56.92
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] benzoate?
The IUPAC name of [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzoate (CID 142737941) is [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzoate.
What is the SMILES notation for [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzoate?
The canonical SMILES for [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzoate is O=C(Oc1ccc(-c2cncn2C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1)c1ccccc1.
What is the InChIKey of [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzoate?
The InChIKey is MHLXZKMJKVCEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O3/c30-25-11-8-21(16-24(25)29(31,32)33)27(37)35-14-12-22(13-15-35)36-18-34-17-26(36)19-6-9-23(10-7-19)39-28(38)20-4-2-1-3-5-20/h1-11,16-18,22H,12-15H2.
What are the key properties of [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzoate?
[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzoate has a molecular weight of 553.97 g/mol, XLogP of 6.92, 5 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] benzoate is sourced from PubChem (CID 142737941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).