N-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide

C23H27FN4O — CID 126753902

IUPACN-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)(C)C)cc(-n3cnnc3C(C)C)c2)cc1F
InChIInChI=1S/C23H27FN4O/c1-14(2)21-27-25-13-28(21)19-10-17(16-8-7-15(3)20(24)12-16)9-18(11-19)22(29)26-23(4,5)6/h7-14H,1-6H3,(H,26,29)
InChIKeyOPGCWKRIICCOGC-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.03
Rot. Bonds4

About N-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide

N-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide (PubChem CID 126753902) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is N-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide
PubChem CID126753902
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC NameN-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)(C)C)cc(-n3cnnc3C(C)C)c2)cc1F
InChIInChI=1S/C23H27FN4O/c1-14(2)21-27-25-13-28(21)19-10-17(16-8-7-15(3)20(24)12-16)9-18(11-19)22(29)26-23(4,5)6/h7-14H,1-6H3,(H,26,29)
InChIKeyOPGCWKRIICCOGC-UHFFFAOYSA-N
XLogP5.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide (CID 126753902) is N-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide is Cc1ccc(-c2cc(C(=O)NC(C)(C)C)cc(-n3cnnc3C(C)C)c2)cc1F.
What is the InChIKey of N-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide?
The InChIKey is OPGCWKRIICCOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-14(2)21-27-25-13-28(21)19-10-17(16-8-7-15(3)20(24)12-16)9-18(11-19)22(29)26-23(4,5)6/h7-14H,1-6H3,(H,26,29).
What are the key properties of N-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide?
N-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide has a molecular weight of 394.49 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(3-fluoro-4-methylphenyl)-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 126753902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).