N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide

C19H26FN5O2 — CID 126767956

IUPACN-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide
SMILESCC(C)C(NC1CCOCC1)C(=O)Nc1n[nH]c(Cc2cccc(F)c2)n1
InChIInChI=1S/C19H26FN5O2/c1-12(2)17(21-15-6-8-27-9-7-15)18(26)23-19-22-16(24-25-19)11-13-4-3-5-14(20)10-13/h3-5,10,12,15,17,21H,6-9,11H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyFLADVXZJEJFNMD-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.27
Rot. Bonds7

About N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide

N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide (PubChem CID 126767956) has the molecular formula C19H26FN5O2 and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide.

Molecular Properties

Compound NameN-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide
PubChem CID126767956
Molecular FormulaC19H26FN5O2
Molecular Weight375.45 g/mol
Exact Mass375.21
IUPAC NameN-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide
SMILESCC(C)C(NC1CCOCC1)C(=O)Nc1n[nH]c(Cc2cccc(F)c2)n1
InChIInChI=1S/C19H26FN5O2/c1-12(2)17(21-15-6-8-27-9-7-15)18(26)23-19-22-16(24-25-19)11-13-4-3-5-14(20)10-13/h3-5,10,12,15,17,21H,6-9,11H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyFLADVXZJEJFNMD-UHFFFAOYSA-N
XLogP2.27
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-(oxolan-3-ylmethoxy)acetamide
CID 126770273
1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
CID 126773395
N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-propylpyrazole-3-carboxamide
CID 146081811
N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 75501229
6-[(3-fluorophenyl)methyl]-N-methyl-N-(oxan-4-yl)pyridine-2-carboxamide
CID 110090893
4-(3-fluorophenyl)-3-methyl-N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]butanamide
CID 126834385
N-(2-hydroxy-2-phenylpropyl)-3-methyl-2-(oxan-4-ylamino)butanamide
CID 111477609
2-amino-N-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120785705
2-(3-fluorophenyl)-N-(oxan-4-ylmethyl)acetamide
CID 110736416
2-fluoro-3-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-5-(oxan-4-ylamino)benzamide
CID 142797108
N-(3-hydroxy-4-methylpentyl)-3-methyl-2-(oxan-4-ylamino)butanamide
CID 111697237
1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797400

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide?
The IUPAC name of N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide (CID 126767956) is N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide.
What is the SMILES notation for N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide?
The canonical SMILES for N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide is CC(C)C(NC1CCOCC1)C(=O)Nc1n[nH]c(Cc2cccc(F)c2)n1.
What is the InChIKey of N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide?
The InChIKey is FLADVXZJEJFNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O2/c1-12(2)17(21-15-6-8-27-9-7-15)18(26)23-19-22-16(24-25-19)11-13-4-3-5-14(20)10-13/h3-5,10,12,15,17,21H,6-9,11H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide?
N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide has a molecular weight of 375.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide is sourced from PubChem (CID 126767956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).