16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid

C23H37FN2O3 — CID 90177510

IUPAC16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCNC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H37FN2O3/c24-20-15-17-21(18-16-20)26-23(29)25-19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22(27)28/h15-18H,1-14,19H2,(H,27,28)(H2,25,26,29)
InChIKeyLNDNDPVHCBVFLU-UHFFFAOYSA-N
MW408.56 g/mol
LogP6.49
Rot. Bonds17

About 16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid

16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid (PubChem CID 90177510) has the molecular formula C23H37FN2O3 and a molecular weight of 408.56 g/mol. Its IUPAC name is 16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid.

Molecular Properties

Compound Name16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid
PubChem CID90177510
Molecular FormulaC23H37FN2O3
Molecular Weight408.56 g/mol
Exact Mass408.28
IUPAC Name16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCNC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H37FN2O3/c24-20-15-17-21(18-16-20)26-23(29)25-19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22(27)28/h15-18H,1-14,19H2,(H,27,28)(H2,25,26,29)
InChIKeyLNDNDPVHCBVFLU-UHFFFAOYSA-N
XLogP6.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid?
The IUPAC name of 16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid (CID 90177510) is 16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid.
What is the SMILES notation for 16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid?
The canonical SMILES for 16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid is O=C(O)CCCCCCCCCCCCCCCNC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid?
The InChIKey is LNDNDPVHCBVFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN2O3/c24-20-15-17-21(18-16-20)26-23(29)25-19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22(27)28/h15-18H,1-14,19H2,(H,27,28)(H2,25,26,29).
What are the key properties of 16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid?
16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid has a molecular weight of 408.56 g/mol, XLogP of 6.49, 17 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(4-fluorophenyl)carbamoylamino]hexadecanoic acid is sourced from PubChem (CID 90177510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).