benzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate

C31H25F4N5O2 — CID 69231739

IUPACbenzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccn3c(-c4ccnc(C(F)(F)F)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIInChI=1S/C31H25F4N5O2/c32-24-8-6-22(7-9-24)27-28(25-10-14-36-29(37-25)31(33,34)35)40-17-13-23(18-26(40)38-27)21-11-15-39(16-12-21)30(41)42-19-20-4-2-1-3-5-20/h1-10,13-14,17-18,21H,11-12,15-16,19H2
InChIKeyYABRCOIXDCQEBP-UHFFFAOYSA-N
MW575.57 g/mol
LogP7.13
Rot. Bonds5

About benzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate

benzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate (PubChem CID 69231739) has the molecular formula C31H25F4N5O2 and a molecular weight of 575.57 g/mol. Its IUPAC name is benzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
PubChem CID69231739
Molecular FormulaC31H25F4N5O2
Molecular Weight575.57 g/mol
Exact Mass575.19
IUPAC Namebenzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccn3c(-c4ccnc(C(F)(F)F)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIInChI=1S/C31H25F4N5O2/c32-24-8-6-22(7-9-24)27-28(25-10-14-36-29(37-25)31(33,34)35)40-17-13-23(18-26(40)38-27)21-11-15-39(16-12-21)30(41)42-19-20-4-2-1-3-5-20/h1-10,13-14,17-18,21H,11-12,15-16,19H2
InChIKeyYABRCOIXDCQEBP-UHFFFAOYSA-N
XLogP7.13
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.57
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-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-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate (CID 69231739) is benzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2ccn3c(-c4ccnc(C(F)(F)F)n4)c(-c4ccc(F)cc4)nc3c2)CC1.
What is the InChIKey of benzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The InChIKey is YABRCOIXDCQEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F4N5O2/c32-24-8-6-22(7-9-24)27-28(25-10-14-36-29(37-25)31(33,34)35)40-17-13-23(18-26(40)38-27)21-11-15-39(16-12-21)30(41)42-19-20-4-2-1-3-5-20/h1-10,13-14,17-18,21H,11-12,15-16,19H2.
What are the key properties of benzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
benzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate has a molecular weight of 575.57 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69231739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).