benzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate

C31H31F3N4O2 — CID 54253268

IUPACbenzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCCCn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc(-c2cccc(C(F)(F)F)c2)c1-c1ccncc1
InChIInChI=1S/C31H31F3N4O2/c1-2-17-38-28(23-11-15-35-16-12-23)27(25-9-6-10-26(20-25)31(32,33)34)36-29(38)24-13-18-37(19-14-24)30(39)40-21-22-7-4-3-5-8-22/h3-12,15-16,20,24H,2,13-14,17-19,21H2,1H3
InChIKeyQYGCVIVEULCIBO-UHFFFAOYSA-N
MW548.61 g/mol
LogP7.56
Rot. Bonds7

About benzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate

benzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 54253268) has the molecular formula C31H31F3N4O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is benzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
PubChem CID54253268
Molecular FormulaC31H31F3N4O2
Molecular Weight548.61 g/mol
Exact Mass548.24
IUPAC Namebenzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCCCn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc(-c2cccc(C(F)(F)F)c2)c1-c1ccncc1
InChIInChI=1S/C31H31F3N4O2/c1-2-17-38-28(23-11-15-35-16-12-23)27(25-9-6-10-26(20-25)31(32,33)34)36-29(38)24-13-18-37(19-14-24)30(39)40-21-22-7-4-3-5-8-22/h3-12,15-16,20,24H,2,13-14,17-19,21H2,1H3
InChIKeyQYGCVIVEULCIBO-UHFFFAOYSA-N
XLogP7.56
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (CID 54253268) is benzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is CCCn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc(-c2cccc(C(F)(F)F)c2)c1-c1ccncc1.
What is the InChIKey of benzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is QYGCVIVEULCIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O2/c1-2-17-38-28(23-11-15-35-16-12-23)27(25-9-6-10-26(20-25)31(32,33)34)36-29(38)24-13-18-37(19-14-24)30(39)40-21-22-7-4-3-5-8-22/h3-12,15-16,20,24H,2,13-14,17-19,21H2,1H3.
What are the key properties of benzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 548.61 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-propyl-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 54253268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).