2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid

C14H14F3N3O4 — CID 139384568

IUPAC2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1ccc(OC(F)(F)F)c(C#N)c1)C(=O)O
InChIInChI=1S/C14H14F3N3O4/c1-3-13(2,11(21)22)20-12(23)19-9-4-5-10(8(6-9)7-18)24-14(15,16)17/h4-6H,3H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyOXQUPHYTWNEBQJ-UHFFFAOYSA-N
MW345.28 g/mol
LogP2.83
Rot. Bonds5

About 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid

2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid (PubChem CID 139384568) has the molecular formula C14H14F3N3O4 and a molecular weight of 345.28 g/mol. Its IUPAC name is 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid
PubChem CID139384568
Molecular FormulaC14H14F3N3O4
Molecular Weight345.28 g/mol
Exact Mass345.09
IUPAC Name2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1ccc(OC(F)(F)F)c(C#N)c1)C(=O)O
InChIInChI=1S/C14H14F3N3O4/c1-3-13(2,11(21)22)20-12(23)19-9-4-5-10(8(6-9)7-18)24-14(15,16)17/h4-6H,3H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyOXQUPHYTWNEBQJ-UHFFFAOYSA-N
XLogP2.83
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79801294
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 95168025
2-[(4-ethylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798274
3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 107792663
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 139384614
2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid
CID 123576832
2-cyano-N-(3,4-dicyanophenyl)-2-methylbutanamide
CID 107790753
2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid
CID 79792256
1-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122092750
2-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 79791702

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid (CID 139384568) is 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)Nc1ccc(OC(F)(F)F)c(C#N)c1)C(=O)O.
What is the InChIKey of 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid?
The InChIKey is OXQUPHYTWNEBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4/c1-3-13(2,11(21)22)20-12(23)19-9-4-5-10(8(6-9)7-18)24-14(15,16)17/h4-6H,3H2,1-2H3,(H,21,22)(H2,19,20,23).
What are the key properties of 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid?
2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid has a molecular weight of 345.28 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 139384568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).