4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid

C22H27FN4O3 — CID 67267712

IUPAC4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid
SMILESO=C(O)NCCCCN1CCC(NC(=O)c2ccc(-c3cccc(F)c3)nc2)CC1
InChIInChI=1S/C22H27FN4O3/c23-18-5-3-4-16(14-18)20-7-6-17(15-25-20)21(28)26-19-8-12-27(13-9-19)11-2-1-10-24-22(29)30/h3-7,14-15,19,24H,1-2,8-13H2,(H,26,28)(H,29,30)
InChIKeyWQBIARWOKCBMTJ-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.13
Rot. Bonds8

About 4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid

4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid (PubChem CID 67267712) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid.

Molecular Properties

Compound Name4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid
PubChem CID67267712
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid
SMILESO=C(O)NCCCCN1CCC(NC(=O)c2ccc(-c3cccc(F)c3)nc2)CC1
InChIInChI=1S/C22H27FN4O3/c23-18-5-3-4-16(14-18)20-7-6-17(15-25-20)21(28)26-19-8-12-27(13-9-19)11-2-1-10-24-22(29)30/h3-7,14-15,19,24H,1-2,8-13H2,(H,26,28)(H,29,30)
InChIKeyWQBIARWOKCBMTJ-UHFFFAOYSA-N
XLogP3.13
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid?
The IUPAC name of 4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid (CID 67267712) is 4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid.
What is the SMILES notation for 4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid?
The canonical SMILES for 4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid is O=C(O)NCCCCN1CCC(NC(=O)c2ccc(-c3cccc(F)c3)nc2)CC1.
What is the InChIKey of 4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid?
The InChIKey is WQBIARWOKCBMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c23-18-5-3-4-16(14-18)20-7-6-17(15-25-20)21(28)26-19-8-12-27(13-9-19)11-2-1-10-24-22(29)30/h3-7,14-15,19,24H,1-2,8-13H2,(H,26,28)(H,29,30).
What are the key properties of 4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid?
4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid has a molecular weight of 414.48 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid is sourced from PubChem (CID 67267712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).