benzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate

C29H26F4N4O2 — CID 54164916

IUPACbenzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc(-c2ccnc(F)c2)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H26F4N4O2/c1-36-26(22-8-5-9-23(16-22)29(31,32)33)25(21-10-13-34-24(30)17-21)35-27(36)20-11-14-37(15-12-20)28(38)39-18-19-6-3-2-4-7-19/h2-10,13,16-17,20H,11-12,14-15,18H2,1H3
InChIKeyOQYWLWVXTWWNBK-UHFFFAOYSA-N
MW538.55 g/mol
LogP6.82
Rot. Bonds5

About benzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate

benzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 54164916) has the molecular formula C29H26F4N4O2 and a molecular weight of 538.55 g/mol. Its IUPAC name is benzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
PubChem CID54164916
Molecular FormulaC29H26F4N4O2
Molecular Weight538.55 g/mol
Exact Mass538.20
IUPAC Namebenzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc(-c2ccnc(F)c2)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H26F4N4O2/c1-36-26(22-8-5-9-23(16-22)29(31,32)33)25(21-10-13-34-24(30)17-21)35-27(36)20-11-14-37(15-12-20)28(38)39-18-19-6-3-2-4-7-19/h2-10,13,16-17,20H,11-12,14-15,18H2,1H3
InChIKeyOQYWLWVXTWWNBK-UHFFFAOYSA-N
XLogP6.82
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze benzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (CID 54164916) is benzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is Cn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc(-c2ccnc(F)c2)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of benzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is OQYWLWVXTWWNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O2/c1-36-26(22-8-5-9-23(16-22)29(31,32)33)25(21-10-13-34-24(30)17-21)35-27(36)20-11-14-37(15-12-20)28(38)39-18-19-6-3-2-4-7-19/h2-10,13,16-17,20H,11-12,14-15,18H2,1H3.
What are the key properties of benzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 538.55 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(2-fluoro-4-pyridinyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 54164916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).