2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide

C22H22Cl3N5O2 — CID 70894364

IUPAC2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide
SMILESCc1nnc(C2CC(O)CN2C(=O)NCc2ccc(Cl)cc2Cl)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl3N5O2/c1-13-27-28-21(29(13)11-14-2-5-16(23)6-3-14)20-9-18(31)12-30(20)22(32)26-10-15-4-7-17(24)8-19(15)25/h2-8,18,20,31H,9-12H2,1H3,(H,26,32)
InChIKeyAMDNKPPLJXYLCH-UHFFFAOYSA-N
MW494.81 g/mol
LogP4.61
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide

2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide (PubChem CID 70894364) has the molecular formula C22H22Cl3N5O2 and a molecular weight of 494.81 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide
PubChem CID70894364
Molecular FormulaC22H22Cl3N5O2
Molecular Weight494.81 g/mol
Exact Mass493.08
IUPAC Name2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide
SMILESCc1nnc(C2CC(O)CN2C(=O)NCc2ccc(Cl)cc2Cl)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl3N5O2/c1-13-27-28-21(29(13)11-14-2-5-16(23)6-3-14)20-9-18(31)12-30(20)22(32)26-10-15-4-7-17(24)8-19(15)25/h2-8,18,20,31H,9-12H2,1H3,(H,26,32)
InChIKeyAMDNKPPLJXYLCH-UHFFFAOYSA-N
XLogP4.61
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.81
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide (CID 70894364) is 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide is Cc1nnc(C2CC(O)CN2C(=O)NCc2ccc(Cl)cc2Cl)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide?
The InChIKey is AMDNKPPLJXYLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3N5O2/c1-13-27-28-21(29(13)11-14-2-5-16(23)6-3-14)20-9-18(31)12-30(20)22(32)26-10-15-4-7-17(24)8-19(15)25/h2-8,18,20,31H,9-12H2,1H3,(H,26,32).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide?
2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide has a molecular weight of 494.81 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 70894364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).