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

C19H25FN4O2 — CID 91772829

IUPACN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-(4-fluorophenyl)butanamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)CCCc2ccc(F)cc2)C1
InChIInChI=1S/C19H25FN4O2/c1-2-24-17(12-25)22-23-19(24)14-10-16(11-14)21-18(26)5-3-4-13-6-8-15(20)9-7-13/h6-9,14,16,25H,2-5,10-12H2,1H3,(H,21,26)
InChIKeyJACBBTAATMYALH-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.31
Rot. Bonds8

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

N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-(4-fluorophenyl)butanamide (PubChem CID 91772829) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-(4-fluorophenyl)butanamide.

Molecular Properties

Compound NameN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-(4-fluorophenyl)butanamide
PubChem CID91772829
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC NameN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-(4-fluorophenyl)butanamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)CCCc2ccc(F)cc2)C1
InChIInChI=1S/C19H25FN4O2/c1-2-24-17(12-25)22-23-19(24)14-10-16(11-14)21-18(26)5-3-4-13-6-8-15(20)9-7-13/h6-9,14,16,25H,2-5,10-12H2,1H3,(H,21,26)
InChIKeyJACBBTAATMYALH-UHFFFAOYSA-N
XLogP2.31
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-(4-fluorophenyl)butanamide?
The IUPAC name of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-(4-fluorophenyl)butanamide (CID 91772829) is N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-(4-fluorophenyl)butanamide.
What is the SMILES notation for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-(4-fluorophenyl)butanamide?
The canonical SMILES for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-(4-fluorophenyl)butanamide is CCn1c(CO)nnc1C1CC(NC(=O)CCCc2ccc(F)cc2)C1.
What is the InChIKey of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-(4-fluorophenyl)butanamide?
The InChIKey is JACBBTAATMYALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-2-24-17(12-25)22-23-19(24)14-10-16(11-14)21-18(26)5-3-4-13-6-8-15(20)9-7-13/h6-9,14,16,25H,2-5,10-12H2,1H3,(H,21,26).
What are the key properties of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-(4-fluorophenyl)butanamide?
N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-(4-fluorophenyl)butanamide has a molecular weight of 360.43 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-(4-fluorophenyl)butanamide is sourced from PubChem (CID 91772829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).