4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide

C21H22FN5O3 — CID 134589453

IUPAC4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1cc(Nc2ncn(-c3ccc(F)cc3)n2)ccc1C(=O)NC1COC1
InChIInChI=1S/C21H22FN5O3/c1-13(2)30-19-9-15(5-8-18(19)20(28)24-16-10-29-11-16)25-21-23-12-27(26-21)17-6-3-14(22)4-7-17/h3-9,12-13,16H,10-11H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyMLDMXABMBJPWBW-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.07
Rot. Bonds7

About 4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide

4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide (PubChem CID 134589453) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide
PubChem CID134589453
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1cc(Nc2ncn(-c3ccc(F)cc3)n2)ccc1C(=O)NC1COC1
InChIInChI=1S/C21H22FN5O3/c1-13(2)30-19-9-15(5-8-18(19)20(28)24-16-10-29-11-16)25-21-23-12-27(26-21)17-6-3-14(22)4-7-17/h3-9,12-13,16H,10-11H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyMLDMXABMBJPWBW-UHFFFAOYSA-N
XLogP3.07
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide?
The IUPAC name of 4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide (CID 134589453) is 4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide is CC(C)Oc1cc(Nc2ncn(-c3ccc(F)cc3)n2)ccc1C(=O)NC1COC1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide?
The InChIKey is MLDMXABMBJPWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-13(2)30-19-9-15(5-8-18(19)20(28)24-16-10-29-11-16)25-21-23-12-27(26-21)17-6-3-14(22)4-7-17/h3-9,12-13,16H,10-11H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide?
4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide has a molecular weight of 411.44 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-N-(oxetan-3-yl)-2-propan-2-yloxybenzamide is sourced from PubChem (CID 134589453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).