4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid

C14H17F3N2O5 — CID 122075598

IUPAC4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
SMILESCOc1ccc(NC(=O)NCCCC(=O)O)cc1OCC(F)(F)F
InChIInChI=1S/C14H17F3N2O5/c1-23-10-5-4-9(7-11(10)24-8-14(15,16)17)19-13(22)18-6-2-3-12(20)21/h4-5,7H,2-3,6,8H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyYCCVJXYUJIDYFN-UHFFFAOYSA-N
MW350.29 g/mol
LogP2.62
Rot. Bonds8

About 4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid

4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid (PubChem CID 122075598) has the molecular formula C14H17F3N2O5 and a molecular weight of 350.29 g/mol. Its IUPAC name is 4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
PubChem CID122075598
Molecular FormulaC14H17F3N2O5
Molecular Weight350.29 g/mol
Exact Mass350.11
IUPAC Name4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
SMILESCOc1ccc(NC(=O)NCCCC(=O)O)cc1OCC(F)(F)F
InChIInChI=1S/C14H17F3N2O5/c1-23-10-5-4-9(7-11(10)24-8-14(15,16)17)19-13(22)18-6-2-3-12(20)21/h4-5,7H,2-3,6,8H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyYCCVJXYUJIDYFN-UHFFFAOYSA-N
XLogP2.62
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethyl-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 122094954
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610
1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
CID 111437785
6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861239
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea
CID 112826091
4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 122092297
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea
CID 112825815
1-cycloheptyl-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825817
2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-2-methylpropanamide
CID 119286134
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 112825680
4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122076618
N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]piperidine-4-carboxamide
CID 119286140

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid (CID 122075598) is 4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid is COc1ccc(NC(=O)NCCCC(=O)O)cc1OCC(F)(F)F.
What is the InChIKey of 4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid?
The InChIKey is YCCVJXYUJIDYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O5/c1-23-10-5-4-9(7-11(10)24-8-14(15,16)17)19-13(22)18-6-2-3-12(20)21/h4-5,7H,2-3,6,8H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid?
4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid has a molecular weight of 350.29 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122075598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).