4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide

C18H22FN5O3 — CID 91798046

IUPAC4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide
SMILESCn1c(CO)nnc1C1CC(NC(=O)CCNC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H22FN5O3/c1-24-15(10-25)22-23-17(24)12-8-14(9-12)21-16(26)6-7-20-18(27)11-2-4-13(19)5-3-11/h2-5,12,14,25H,6-10H2,1H3,(H,20,27)(H,21,26)
InChIKeyQCNNKYQUJHRVMC-UHFFFAOYSA-N
MW375.40 g/mol
LogP0.63
Rot. Bonds7

About 4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide

4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide (PubChem CID 91798046) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide
PubChem CID91798046
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide
SMILESCn1c(CO)nnc1C1CC(NC(=O)CCNC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H22FN5O3/c1-24-15(10-25)22-23-17(24)12-8-14(9-12)21-16(26)6-7-20-18(27)11-2-4-13(19)5-3-11/h2-5,12,14,25H,6-10H2,1H3,(H,20,27)(H,21,26)
InChIKeyQCNNKYQUJHRVMC-UHFFFAOYSA-N
XLogP0.63
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide (CID 91798046) is 4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide is Cn1c(CO)nnc1C1CC(NC(=O)CCNC(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide?
The InChIKey is QCNNKYQUJHRVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-24-15(10-25)22-23-17(24)12-8-14(9-12)21-16(26)6-7-20-18(27)11-2-4-13(19)5-3-11/h2-5,12,14,25H,6-10H2,1H3,(H,20,27)(H,21,26).
What are the key properties of 4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide?
4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide has a molecular weight of 375.40 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 91798046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).