N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide

C18H21F2N5O — CID 75584119

IUPACN-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide
SMILESCc1ccc(NC2NNNC2C(=O)NCc2ccc(F)cc2F)cc1C
InChIInChI=1S/C18H21F2N5O/c1-10-3-6-14(7-11(10)2)22-17-16(23-25-24-17)18(26)21-9-12-4-5-13(19)8-15(12)20/h3-8,16-17,22-25H,9H2,1-2H3,(H,21,26)
InChIKeyYCPLJQDNVAHFAJ-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.62
Rot. Bonds5

About N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide

N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide (PubChem CID 75584119) has the molecular formula C18H21F2N5O and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide
PubChem CID75584119
Molecular FormulaC18H21F2N5O
Molecular Weight361.40 g/mol
Exact Mass361.17
IUPAC NameN-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide
SMILESCc1ccc(NC2NNNC2C(=O)NCc2ccc(F)cc2F)cc1C
InChIInChI=1S/C18H21F2N5O/c1-10-3-6-14(7-11(10)2)22-17-16(23-25-24-17)18(26)21-9-12-4-5-13(19)8-15(12)20/h3-8,16-17,22-25H,9H2,1-2H3,(H,21,26)
InChIKeyYCPLJQDNVAHFAJ-UHFFFAOYSA-N
XLogP1.62
TPSA77.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide (CID 75584119) is N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide is Cc1ccc(NC2NNNC2C(=O)NCc2ccc(F)cc2F)cc1C.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide?
The InChIKey is YCPLJQDNVAHFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O/c1-10-3-6-14(7-11(10)2)22-17-16(23-25-24-17)18(26)21-9-12-4-5-13(19)8-15(12)20/h3-8,16-17,22-25H,9H2,1-2H3,(H,21,26).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide?
N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 1.62, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide is sourced from PubChem (CID 75584119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).