N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide

C20H23F4N3O — CID 148983099

IUPACN-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
InChIInChI=1S/C20H23F4N3O/c1-19(2,3)10-16(28)27-15-9-8-14(17(21)18(15)25)26-11-12-4-6-13(7-5-12)20(22,23)24/h4-9,26H,10-11,25H2,1-3H3,(H,27,28)
InChIKeyPWCWJGVVNQGGDX-UHFFFAOYSA-N
MW397.42 g/mol
LogP5.41
Rot. Bonds5

About N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide

N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide (PubChem CID 148983099) has the molecular formula C20H23F4N3O and a molecular weight of 397.42 g/mol. Its IUPAC name is N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide
PubChem CID148983099
Molecular FormulaC20H23F4N3O
Molecular Weight397.42 g/mol
Exact Mass397.18
IUPAC NameN-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
InChIInChI=1S/C20H23F4N3O/c1-19(2,3)10-16(28)27-15-9-8-14(17(21)18(15)25)26-11-12-4-6-13(7-5-12)20(22,23)24/h4-9,26H,10-11,25H2,1-3H3,(H,27,28)
InChIKeyPWCWJGVVNQGGDX-UHFFFAOYSA-N
XLogP5.41
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.42
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide (CID 148983099) is N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N.
What is the InChIKey of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide?
The InChIKey is PWCWJGVVNQGGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N3O/c1-19(2,3)10-16(28)27-15-9-8-14(17(21)18(15)25)26-11-12-4-6-13(7-5-12)20(22,23)24/h4-9,26H,10-11,25H2,1-3H3,(H,27,28).
What are the key properties of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide?
N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide has a molecular weight of 397.42 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 148983099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).