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

C18H22F2N4O2 — CID 91782494

IUPAC3-(3,4-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H22F2N4O2/c1-2-24-16(10-25)22-23-18(24)12-8-13(9-12)21-17(26)6-4-11-3-5-14(19)15(20)7-11/h3,5,7,12-13,25H,2,4,6,8-10H2,1H3,(H,21,26)
InChIKeyQKEUKONOVXFOKP-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.06
Rot. Bonds7

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

3-(3,4-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide (PubChem CID 91782494) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide
PubChem CID91782494
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name3-(3,4-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H22F2N4O2/c1-2-24-16(10-25)22-23-18(24)12-8-13(9-12)21-17(26)6-4-11-3-5-14(19)15(20)7-11/h3,5,7,12-13,25H,2,4,6,8-10H2,1H3,(H,21,26)
InChIKeyQKEUKONOVXFOKP-UHFFFAOYSA-N
XLogP2.06
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide (CID 91782494) is 3-(3,4-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide is CCn1c(CO)nnc1C1CC(NC(=O)CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide?
The InChIKey is QKEUKONOVXFOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-2-24-16(10-25)22-23-18(24)12-8-13(9-12)21-17(26)6-4-11-3-5-14(19)15(20)7-11/h3,5,7,12-13,25H,2,4,6,8-10H2,1H3,(H,21,26).
What are the key properties of 3-(3,4-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide?
3-(3,4-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide has a molecular weight of 364.40 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide is sourced from PubChem (CID 91782494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).