methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate

C29H28FN5O3 — CID 56852581

IUPACmethyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3cccc(F)c3)C2)nn1
InChIInChI=1S/C29H28FN5O3/c1-38-29(37)25-19-35(33-32-25)24-16-26(34(18-24)17-20-9-8-14-23(30)15-20)28(36)31-27(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,19,24,26-27H,16-18H2,1H3,(H,31,36)/t24-,26+/m1/s1
InChIKeyDYQYWCKJNXRHQR-RSXGOPAZSA-N
MW513.57 g/mol
LogP3.93
Rot. Bonds8

About methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 56852581) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID56852581
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Namemethyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3cccc(F)c3)C2)nn1
InChIInChI=1S/C29H28FN5O3/c1-38-29(37)25-19-35(33-32-25)24-16-26(34(18-24)17-20-9-8-14-23(30)15-20)28(36)31-27(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,19,24,26-27H,16-18H2,1H3,(H,31,36)/t24-,26+/m1/s1
InChIKeyDYQYWCKJNXRHQR-RSXGOPAZSA-N
XLogP3.93
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]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)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 56852581) is methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3cccc(F)c3)C2)nn1.
What is the InChIKey of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is DYQYWCKJNXRHQR-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-38-29(37)25-19-35(33-32-25)24-16-26(34(18-24)17-20-9-8-14-23(30)15-20)28(36)31-27(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,19,24,26-27H,16-18H2,1H3,(H,31,36)/t24-,26+/m1/s1.
What are the key properties of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 56852581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).