N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide

C21H22FN5O2 — CID 120567027

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide
SMILESNCc1nc(-c2ccc(NC(=O)C3(c4cccc(F)c4)CCOCC3)cc2)n[nH]1
InChIInChI=1S/C21H22FN5O2/c22-16-3-1-2-15(12-16)21(8-10-29-11-9-21)20(28)24-17-6-4-14(5-7-17)19-25-18(13-23)26-27-19/h1-7,12H,8-11,13,23H2,(H,24,28)(H,25,26,27)
InChIKeyKKAKGYGJOUWBDQ-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.76
Rot. Bonds5

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide (PubChem CID 120567027) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide
PubChem CID120567027
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide
SMILESNCc1nc(-c2ccc(NC(=O)C3(c4cccc(F)c4)CCOCC3)cc2)n[nH]1
InChIInChI=1S/C21H22FN5O2/c22-16-3-1-2-15(12-16)21(8-10-29-11-9-21)20(28)24-17-6-4-14(5-7-17)19-25-18(13-23)26-27-19/h1-7,12H,8-11,13,23H2,(H,24,28)(H,25,26,27)
InChIKeyKKAKGYGJOUWBDQ-UHFFFAOYSA-N
XLogP2.76
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide
CID 49422466
N-[4-(2-amino-2-oxoethoxy)phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide
CID 60582417
1-(3-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclopentane-1-carboxamide
CID 56524254
4-(3-fluorophenyl)-N-quinolin-3-yloxane-4-carboxamide
CID 51125642
4-(3-fluorophenyl)-N-quinolin-6-yloxane-4-carboxamide
CID 60582036
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1-morpholin-4-ylcyclopentyl)acetamide;dihydrochloride
CID 120566594
N-(3-amino-4-methoxyphenyl)-4-(3-fluorophenyl)oxane-4-carboxamide
CID 119419472
4-(3-fluorophenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 60582725
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(ethylcarbamoylamino)cyclopentane-1-carboxamide
CID 120566637
4-(3-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)oxane-4-carboxamide
CID 51125644
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide
CID 120566433
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxolane-3-carboxamide
CID 120566585

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide (CID 120567027) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide is NCc1nc(-c2ccc(NC(=O)C3(c4cccc(F)c4)CCOCC3)cc2)n[nH]1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide?
The InChIKey is KKAKGYGJOUWBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c22-16-3-1-2-15(12-16)21(8-10-29-11-9-21)20(28)24-17-6-4-14(5-7-17)19-25-18(13-23)26-27-19/h1-7,12H,8-11,13,23H2,(H,24,28)(H,25,26,27).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 120567027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).