benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate

C29H26F3N3O2 — CID 141274437

IUPACbenzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2cc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3)[nH]2)CC1
InChIInChI=1S/C29H26F3N3O2/c30-29(31,32)24-8-6-21(7-9-24)25-18-26(34-27(25)23-10-14-33-15-11-23)22-12-16-35(17-13-22)28(36)37-19-20-4-2-1-3-5-20/h1-11,14-15,18,22,34H,12-13,16-17,19H2
InChIKeyXMYXKLBNMMWCQR-UHFFFAOYSA-N
MW505.54 g/mol
LogP7.28
Rot. Bonds5

About benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate

benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 141274437) has the molecular formula C29H26F3N3O2 and a molecular weight of 505.54 g/mol. Its IUPAC name is benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
PubChem CID141274437
Molecular FormulaC29H26F3N3O2
Molecular Weight505.54 g/mol
Exact Mass505.20
IUPAC Namebenzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2cc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3)[nH]2)CC1
InChIInChI=1S/C29H26F3N3O2/c30-29(31,32)24-8-6-21(7-9-24)25-18-26(34-27(25)23-10-14-33-15-11-23)22-12-16-35(17-13-22)28(36)37-19-20-4-2-1-3-5-20/h1-11,14-15,18,22,34H,12-13,16-17,19H2
InChIKeyXMYXKLBNMMWCQR-UHFFFAOYSA-N
XLogP7.28
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-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

Related Compounds

benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 164979886
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
CID 108563054
4-[5-(1-methylpiperidin-4-yl)-3-pyridin-4-yl-1H-pyrrol-2-yl]phenol
CID 135964363
benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate
CID 137499436
benzyl 4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxylate
CID 67438660
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 101044684
benzyl 4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate
CID 67401817
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
CID 70119450

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate (CID 141274437) is benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2cc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3)[nH]2)CC1.
What is the InChIKey of benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The InChIKey is XMYXKLBNMMWCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O2/c30-29(31,32)24-8-6-21(7-9-24)25-18-26(34-27(25)23-10-14-33-15-11-23)22-12-16-35(17-13-22)28(36)37-19-20-4-2-1-3-5-20/h1-11,14-15,18,22,34H,12-13,16-17,19H2.
What are the key properties of benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate?
benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate has a molecular weight of 505.54 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 141274437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).