1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C25H31FN2O4 — CID 69475608

IUPAC1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCc1c(CC)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C25H31FN2O4/c1-3-8-21-18(4-2)15-20(22(29)27-25(24(31)32)13-6-5-7-14-25)23(30)28(21)16-17-9-11-19(26)12-10-17/h9-12,15H,3-8,13-14,16H2,1-2H3,(H,27,29)(H,31,32)
InChIKeyYHBNPNAGQBLYFP-UHFFFAOYSA-N
MW442.53 g/mol
LogP4.07
Rot. Bonds8

About 1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 69475608) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID69475608
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Name1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCc1c(CC)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C25H31FN2O4/c1-3-8-21-18(4-2)15-20(22(29)27-25(24(31)32)13-6-5-7-14-25)23(30)28(21)16-17-9-11-19(26)12-10-17/h9-12,15H,3-8,13-14,16H2,1-2H3,(H,27,29)(H,31,32)
InChIKeyYHBNPNAGQBLYFP-UHFFFAOYSA-N
XLogP4.07
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 69475608) is 1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is CCCc1c(CC)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is YHBNPNAGQBLYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-3-8-21-18(4-2)15-20(22(29)27-25(24(31)32)13-6-5-7-14-25)23(30)28(21)16-17-9-11-19(26)12-10-17/h9-12,15H,3-8,13-14,16H2,1-2H3,(H,27,29)(H,31,32).
What are the key properties of 1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 442.53 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69475608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).