4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid

C11H19F3N2O3 — CID 115521411

IUPAC4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)NCCCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-8(4-5-9(17)18)16-10(19)15-7-3-2-6-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeySMBJKJXTDWSFCP-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.27
Rot. Bonds8

About 4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid

4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid (PubChem CID 115521411) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
PubChem CID115521411
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)NCCCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-8(4-5-9(17)18)16-10(19)15-7-3-2-6-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeySMBJKJXTDWSFCP-UHFFFAOYSA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.27
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

3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521243
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453
4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521502
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
CID 115521291
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid
CID 115521461
4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521482
4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227541
7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid
CID 113477968
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
5-(5-methoxypentylcarbamoylamino)hexanoic acid
CID 114131677
4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 114128588

Frequently Asked Questions

What is the IUPAC name of 4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid (CID 115521411) is 4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid is CC(CCC(=O)O)NC(=O)NCCCCC(F)(F)F.
What is the InChIKey of 4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid?
The InChIKey is SMBJKJXTDWSFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-8(4-5-9(17)18)16-10(19)15-7-3-2-6-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid?
4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 115521411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).