2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide

C14H17F4N3O2 — CID 74230060

IUPAC2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide
SMILESCCCCC(NC(=O)Nc1ccc(C(F)(F)F)c(F)c1)C(N)=O
InChIInChI=1S/C14H17F4N3O2/c1-2-3-4-11(12(19)22)21-13(23)20-8-5-6-9(10(15)7-8)14(16,17)18/h5-7,11H,2-4H2,1H3,(H2,19,22)(H2,20,21,23)
InChIKeySXOJLTMCEBWGJN-UHFFFAOYSA-N
MW335.30 g/mol
LogP3.01
Rot. Bonds6

About 2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide

2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide (PubChem CID 74230060) has the molecular formula C14H17F4N3O2 and a molecular weight of 335.30 g/mol. Its IUPAC name is 2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide.

Molecular Properties

Compound Name2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide
PubChem CID74230060
Molecular FormulaC14H17F4N3O2
Molecular Weight335.30 g/mol
Exact Mass335.13
IUPAC Name2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide
SMILESCCCCC(NC(=O)Nc1ccc(C(F)(F)F)c(F)c1)C(N)=O
InChIInChI=1S/C14H17F4N3O2/c1-2-3-4-11(12(19)22)21-13(23)20-8-5-6-9(10(15)7-8)14(16,17)18/h5-7,11H,2-4H2,1H3,(H2,19,22)(H2,20,21,23)
InChIKeySXOJLTMCEBWGJN-UHFFFAOYSA-N
XLogP3.01
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide?
The IUPAC name of 2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide (CID 74230060) is 2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide.
What is the SMILES notation for 2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide?
The canonical SMILES for 2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide is CCCCC(NC(=O)Nc1ccc(C(F)(F)F)c(F)c1)C(N)=O.
What is the InChIKey of 2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide?
The InChIKey is SXOJLTMCEBWGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4N3O2/c1-2-3-4-11(12(19)22)21-13(23)20-8-5-6-9(10(15)7-8)14(16,17)18/h5-7,11H,2-4H2,1H3,(H2,19,22)(H2,20,21,23).
What are the key properties of 2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide?
2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide has a molecular weight of 335.30 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide is sourced from PubChem (CID 74230060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).