5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid

C12H13Cl2FN2O3 — CID 83079136

IUPAC5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C12H13Cl2FN2O3/c13-8-5-7(15)6-9(14)11(8)17-12(20)16-4-2-1-3-10(18)19/h5-6H,1-4H2,(H,18,19)(H2,16,17,20)
InChIKeyRQZOTXUNLGWIBN-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.51
Rot. Bonds6

About 5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid

5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid (PubChem CID 83079136) has the molecular formula C12H13Cl2FN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid
PubChem CID83079136
Molecular FormulaC12H13Cl2FN2O3
Molecular Weight323.15 g/mol
Exact Mass322.03
IUPAC Name5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C12H13Cl2FN2O3/c13-8-5-7(15)6-9(14)11(8)17-12(20)16-4-2-1-3-10(18)19/h5-6H,1-4H2,(H,18,19)(H2,16,17,20)
InChIKeyRQZOTXUNLGWIBN-UHFFFAOYSA-N
XLogP3.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.51
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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Related Compounds

6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid
CID 61189558
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493
6-(2-chloro-4,6-difluoroanilino)hexanoic acid
CID 83082133
1-butyl-3-(2-chloro-4,6-difluorophenyl)urea
CID 115871717
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]acetic acid
CID 83087152
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid
CID 16782062
5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 104727709
3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83077990

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid (CID 83079136) is 5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid is O=C(O)CCCCNC(=O)Nc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid?
The InChIKey is RQZOTXUNLGWIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FN2O3/c13-8-5-7(15)6-9(14)11(8)17-12(20)16-4-2-1-3-10(18)19/h5-6H,1-4H2,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid?
5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid has a molecular weight of 323.15 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 83079136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).