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

C27H23F4N5O2 — CID 54080643

IUPACbenzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccnc(F)c3)[nH]2)CC1
InChIInChI=1S/C27H23F4N5O2/c28-22-16-20(9-10-32-22)24-23(19-7-4-8-21(15-19)27(29,30)31)33-25(34-24)35-11-13-36(14-12-35)26(37)38-17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2,(H,33,34)
InChIKeyMMVZMXVIXAYMBO-UHFFFAOYSA-N
MW525.51 g/mol
LogP5.76
Rot. Bonds5

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

benzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate (PubChem CID 54080643) has the molecular formula C27H23F4N5O2 and a molecular weight of 525.51 g/mol. Its IUPAC name is benzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate
PubChem CID54080643
Molecular FormulaC27H23F4N5O2
Molecular Weight525.51 g/mol
Exact Mass525.18
IUPAC Namebenzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccnc(F)c3)[nH]2)CC1
InChIInChI=1S/C27H23F4N5O2/c28-22-16-20(9-10-32-22)24-23(19-7-4-8-21(15-19)27(29,30)31)33-25(34-24)35-11-13-36(14-12-35)26(37)38-17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2,(H,33,34)
InChIKeyMMVZMXVIXAYMBO-UHFFFAOYSA-N
XLogP5.76
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 54056276
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CID 141274437
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CID 158496499
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benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate
CID 23014202
benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate (CID 54080643) is benzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccnc(F)c3)[nH]2)CC1.
What is the InChIKey of benzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is MMVZMXVIXAYMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O2/c28-22-16-20(9-10-32-22)24-23(19-7-4-8-21(15-19)27(29,30)31)33-25(34-24)35-11-13-36(14-12-35)26(37)38-17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2,(H,33,34).
What are the key properties of benzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate?
benzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 525.51 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 54080643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).