5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid

C18H22FNO3 — CID 6736565

IUPAC5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FNO3/c1-18(2,12-17(22)23)11-16(21)20-9-7-14(8-10-20)13-3-5-15(19)6-4-13/h3-7H,8-12H2,1-2H3,(H,22,23)
InChIKeyKFRKLAWLDDYDSS-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.33
Rot. Bonds5

About 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 6736565) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID6736565
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FNO3/c1-18(2,12-17(22)23)11-16(21)20-9-7-14(8-10-20)13-3-5-15(19)6-4-13/h3-7H,8-12H2,1-2H3,(H,22,23)
InChIKeyKFRKLAWLDDYDSS-UHFFFAOYSA-N
XLogP3.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid 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 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 6736565) is 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is KFRKLAWLDDYDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-18(2,12-17(22)23)11-16(21)20-9-7-14(8-10-20)13-3-5-15(19)6-4-13/h3-7H,8-12H2,1-2H3,(H,22,23).
What are the key properties of 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 319.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 6736565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).