methyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate

C29H33F3N6O3 — CID 45233570

IUPACmethyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(C3CCN(Cc4ccccc4)CC3)C2)nn1
InChIInChI=1S/C29H33F3N6O3/c1-41-28(40)25-19-38(35-34-25)24-15-26(27(39)33-16-21-8-5-9-22(14-21)29(30,31)32)37(18-24)23-10-12-36(13-11-23)17-20-6-3-2-4-7-20/h2-9,14,19,23-24,26H,10-13,15-18H2,1H3,(H,33,39)/t24-,26+/m1/s1
InChIKeyIVWCYFMBUSWVQA-RSXGOPAZSA-N
MW570.62 g/mol
LogP3.68
Rot. Bonds8

About methyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 45233570) has the molecular formula C29H33F3N6O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is methyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID45233570
Molecular FormulaC29H33F3N6O3
Molecular Weight570.62 g/mol
Exact Mass570.26
IUPAC Namemethyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(C3CCN(Cc4ccccc4)CC3)C2)nn1
InChIInChI=1S/C29H33F3N6O3/c1-41-28(40)25-19-38(35-34-25)24-15-26(27(39)33-16-21-8-5-9-22(14-21)29(30,31)32)37(18-24)23-10-12-36(13-11-23)17-20-6-3-2-4-7-20/h2-9,14,19,23-24,26H,10-13,15-18H2,1H3,(H,33,39)/t24-,26+/m1/s1
InChIKeyIVWCYFMBUSWVQA-RSXGOPAZSA-N
XLogP3.68
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-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 methyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 45233570) is methyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(C3CCN(Cc4ccccc4)CC3)C2)nn1.
What is the InChIKey of methyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is IVWCYFMBUSWVQA-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H33F3N6O3/c1-41-28(40)25-19-38(35-34-25)24-15-26(27(39)33-16-21-8-5-9-22(14-21)29(30,31)32)37(18-24)23-10-12-36(13-11-23)17-20-6-3-2-4-7-20/h2-9,14,19,23-24,26H,10-13,15-18H2,1H3,(H,33,39)/t24-,26+/m1/s1.
What are the key properties of methyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 570.62 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5S)-1-(1-benzylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 45233570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).