3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide

C17H21FN4O2 — CID 91791157

IUPAC3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide
SMILESCn1c(CO)nnc1C1CC(NC(=O)CCc2cccc(F)c2)C1
InChIInChI=1S/C17H21FN4O2/c1-22-15(10-23)20-21-17(22)12-8-14(9-12)19-16(24)6-5-11-3-2-4-13(18)7-11/h2-4,7,12,14,23H,5-6,8-10H2,1H3,(H,19,24)
InChIKeyKMXJSVQWGLCVQW-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.44
Rot. Bonds6

About 3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide

3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide (PubChem CID 91791157) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide
PubChem CID91791157
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide
SMILESCn1c(CO)nnc1C1CC(NC(=O)CCc2cccc(F)c2)C1
InChIInChI=1S/C17H21FN4O2/c1-22-15(10-23)20-21-17(22)12-8-14(9-12)19-16(24)6-5-11-3-2-4-13(18)7-11/h2-4,7,12,14,23H,5-6,8-10H2,1H3,(H,19,24)
InChIKeyKMXJSVQWGLCVQW-UHFFFAOYSA-N
XLogP1.44
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-3-amino-4-(2,5-difluorophenyl)-1-(3-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431216
2-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]acetamide
CID 155548276
2,4-difluoro-N-{trans-3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}benzamide
CID 91765403
N-{cis-3-[4-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}-4-(4-fluorophenyl)butanamide
CID 91772829
N-{cis-3-[4-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}-N'-[2-(2-fluorophenyl)ethyl]urea
CID 91782729
N-{cis-3-[4-cyclopropyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}-1-phenylcyclopentanecarboxamide
CID 91762935
3-fluoro-N-{cis-3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}benzamide
CID 91764038
N-{cis-3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}-2,6-dimethylbenzamide
CID 91766697
N-{trans-3-[4-cyclopropyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}-4-fluoro-3-methylbenzamide
CID 91781002
2-(3,5-difluorophenyl)-N-{trans-3-[4-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}acetamide
CID 91795086
4-fluoro-N-[3-({cis-3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]cyclobutyl}amino)-3-oxopropyl]benzamide
CID 91798046
N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide
CID 99783372

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide (CID 91791157) is 3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide is Cn1c(CO)nnc1C1CC(NC(=O)CCc2cccc(F)c2)C1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide?
The InChIKey is KMXJSVQWGLCVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-22-15(10-23)20-21-17(22)12-8-14(9-12)19-16(24)6-5-11-3-2-4-13(18)7-11/h2-4,7,12,14,23H,5-6,8-10H2,1H3,(H,19,24).
What are the key properties of 3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide?
3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide has a molecular weight of 332.38 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]propanamide is sourced from PubChem (CID 91791157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).