[[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate

C21H23F3N2O4 — CID 87787536

IUPAC[[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate
SMILESCON(C(=O)NOC(=O)C(c1ccccc1)C(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O4/c1-20(2,3)17(14-9-6-5-7-10-14)18(27)30-25-19(28)26(29-4)16-12-8-11-15(13-16)21(22,23)24/h5-13,17H,1-4H3,(H,25,28)
InChIKeyHFOYDPKGVGCMQE-UHFFFAOYSA-N
MW424.42 g/mol
LogP5.07
Rot. Bonds4

About [[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate

[[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate (PubChem CID 87787536) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is [[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate.

Molecular Properties

Compound Name[[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate
PubChem CID87787536
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name[[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate
SMILESCON(C(=O)NOC(=O)C(c1ccccc1)C(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O4/c1-20(2,3)17(14-9-6-5-7-10-14)18(27)30-25-19(28)26(29-4)16-12-8-11-15(13-16)21(22,23)24/h5-13,17H,1-4H3,(H,25,28)
InChIKeyHFOYDPKGVGCMQE-UHFFFAOYSA-N
XLogP5.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 121454327
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
CID 115050962
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-phenylethyl]acetamide
CID 2273018
ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate
CID 162616604
N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(N-methylanilino)acetamide
CID 86971896
1-hydroxy-3-methyl-1-[3-(trifluoromethyl)phenyl]urea;methane
CID 158213715
N-but-2-enyl-2-chloro-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54049845
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid
CID 141280162
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
2-amino-2-phenyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide;hydrochloride
CID 120587065
(2S)-2-amino-N-[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]propanamide
CID 119316444

Frequently Asked Questions

What is the IUPAC name of [[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate?
The IUPAC name of [[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate (CID 87787536) is [[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate.
What is the SMILES notation for [[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate?
The canonical SMILES for [[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate is CON(C(=O)NOC(=O)C(c1ccccc1)C(C)(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate?
The InChIKey is HFOYDPKGVGCMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-20(2,3)17(14-9-6-5-7-10-14)18(27)30-25-19(28)26(29-4)16-12-8-11-15(13-16)21(22,23)24/h5-13,17H,1-4H3,(H,25,28).
What are the key properties of [[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate?
[[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate has a molecular weight of 424.42 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate is sourced from PubChem (CID 87787536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).