N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide

C24H23Cl2N5O3 — CID 505268

IUPACN-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESCc1nc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N3CCCC3)cc2)n[nH]1
InChIInChI=1S/C24H23Cl2N5O3/c1-15-27-23(29-28-15)21(32)13-22(33)31(14-16-4-9-19(25)20(26)12-16)18-7-5-17(6-8-18)24(34)30-10-2-3-11-30/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,27,28,29)
InChIKeyPUSPLRMLLZYKHQ-UHFFFAOYSA-N
MW500.39 g/mol
LogP4.46
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide

N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide (PubChem CID 505268) has the molecular formula C24H23Cl2N5O3 and a molecular weight of 500.39 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
PubChem CID505268
Molecular FormulaC24H23Cl2N5O3
Molecular Weight500.39 g/mol
Exact Mass499.12
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESCc1nc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N3CCCC3)cc2)n[nH]1
InChIInChI=1S/C24H23Cl2N5O3/c1-15-27-23(29-28-15)21(32)13-22(33)31(14-16-4-9-19(25)20(26)12-16)18-7-5-17(6-8-18)24(34)30-10-2-3-11-30/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,27,28,29)
InChIKeyPUSPLRMLLZYKHQ-UHFFFAOYSA-N
XLogP4.46
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide (CID 505268) is N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide is Cc1nc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N3CCCC3)cc2)n[nH]1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The InChIKey is PUSPLRMLLZYKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O3/c1-15-27-23(29-28-15)21(32)13-22(33)31(14-16-4-9-19(25)20(26)12-16)18-7-5-17(6-8-18)24(34)30-10-2-3-11-30/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,27,28,29).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide?
N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide has a molecular weight of 500.39 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 505268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).