4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

C27H31N5O2 — CID 71455456

IUPAC4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C([C@@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C27H31N5O2/c33-26(15-9-12-21-10-3-1-4-11-21)31-19-23(18-25(31)27(34)30-16-7-8-17-30)32-20-24(28-29-32)22-13-5-2-6-14-22/h1-6,10-11,13-14,20,23,25H,7-9,12,15-19H2/t23-,25+/m1/s1
InChIKeyXEMPWSHBHVUNIX-NOZRDPDXSA-N
MW457.58 g/mol
LogP3.73
Rot. Bonds7

About 4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 71455456) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
PubChem CID71455456
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C([C@@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C27H31N5O2/c33-26(15-9-12-21-10-3-1-4-11-21)31-19-23(18-25(31)27(34)30-16-7-8-17-30)32-20-24(28-29-32)22-13-5-2-6-14-22/h1-6,10-11,13-14,20,23,25H,7-9,12,15-19H2/t23-,25+/m1/s1
InChIKeyXEMPWSHBHVUNIX-NOZRDPDXSA-N
XLogP3.73
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one 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 4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (CID 71455456) is 4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is O=C([C@@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1.
What is the InChIKey of 4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is XEMPWSHBHVUNIX-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H31N5O2/c33-26(15-9-12-21-10-3-1-4-11-21)31-19-23(18-25(31)27(34)30-16-7-8-17-30)32-20-24(28-29-32)22-13-5-2-6-14-22/h1-6,10-11,13-14,20,23,25H,7-9,12,15-19H2/t23-,25+/m1/s1.
What are the key properties of 4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 457.58 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 71455456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).