N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide

C27H26FN5O2 — CID 67962233

IUPACN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide
SMILESCc1nc(C2(c3ccc(C(=O)Nc4cc(-c5ccc(F)cc5)ccc4N)cc3)CCOCC2)n[nH]1
InChIInChI=1S/C27H26FN5O2/c1-17-30-26(33-32-17)27(12-14-35-15-13-27)21-7-2-19(3-8-21)25(34)31-24-16-20(6-11-23(24)29)18-4-9-22(28)10-5-18/h2-11,16H,12-15,29H2,1H3,(H,31,34)(H,30,32,33)
InChIKeyATJZQFTWUHUDSZ-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.85
Rot. Bonds5

About N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide (PubChem CID 67962233) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide
PubChem CID67962233
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC NameN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide
SMILESCc1nc(C2(c3ccc(C(=O)Nc4cc(-c5ccc(F)cc5)ccc4N)cc3)CCOCC2)n[nH]1
InChIInChI=1S/C27H26FN5O2/c1-17-30-26(33-32-17)27(12-14-35-15-13-27)21-7-2-19(3-8-21)25(34)31-24-16-20(6-11-23(24)29)18-4-9-22(28)10-5-18/h2-11,16H,12-15,29H2,1H3,(H,31,34)(H,30,32,33)
InChIKeyATJZQFTWUHUDSZ-UHFFFAOYSA-N
XLogP4.85
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide?
The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide (CID 67962233) is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide.
What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide?
The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide is Cc1nc(C2(c3ccc(C(=O)Nc4cc(-c5ccc(F)cc5)ccc4N)cc3)CCOCC2)n[nH]1.
What is the InChIKey of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide?
The InChIKey is ATJZQFTWUHUDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-17-30-26(33-32-17)27(12-14-35-15-13-27)21-7-2-19(3-8-21)25(34)31-24-16-20(6-11-23(24)29)18-4-9-22(28)10-5-18/h2-11,16H,12-15,29H2,1H3,(H,31,34)(H,30,32,33).
What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide?
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide has a molecular weight of 471.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide is sourced from PubChem (CID 67962233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).