N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide

C21H21FN4O2 — CID 118962050

IUPACN-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide
SMILESCC1(c2ccc(CC(=O)Nc3cnn(Cc4ccc(F)cc4)n3)cc2)COC1
InChIInChI=1S/C21H21FN4O2/c1-21(13-28-14-21)17-6-2-15(3-7-17)10-20(27)24-19-11-23-26(25-19)12-16-4-8-18(22)9-5-16/h2-9,11H,10,12-14H2,1H3,(H,24,25,27)
InChIKeyHWOKLDQPRQKIHM-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.93
Rot. Bonds6

About N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide

N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide (PubChem CID 118962050) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide
PubChem CID118962050
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC NameN-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide
SMILESCC1(c2ccc(CC(=O)Nc3cnn(Cc4ccc(F)cc4)n3)cc2)COC1
InChIInChI=1S/C21H21FN4O2/c1-21(13-28-14-21)17-6-2-15(3-7-17)10-20(27)24-19-11-23-26(25-19)12-16-4-8-18(22)9-5-16/h2-9,11H,10,12-14H2,1H3,(H,24,25,27)
InChIKeyHWOKLDQPRQKIHM-UHFFFAOYSA-N
XLogP2.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide (CID 118962050) is N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide is CC1(c2ccc(CC(=O)Nc3cnn(Cc4ccc(F)cc4)n3)cc2)COC1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide?
The InChIKey is HWOKLDQPRQKIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-21(13-28-14-21)17-6-2-15(3-7-17)10-20(27)24-19-11-23-26(25-19)12-16-4-8-18(22)9-5-16/h2-9,11H,10,12-14H2,1H3,(H,24,25,27).
What are the key properties of N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide?
N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide has a molecular weight of 380.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide is sourced from PubChem (CID 118962050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).