N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide

C21H25F3N2O2 — CID 154663664

IUPACN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C21H25F3N2O2/c1-2-3-4-5-6-20(27)26-19-12-11-17(13-18(19)25)28-14-15-7-9-16(10-8-15)21(22,23)24/h7-13H,2-6,14,25H2,1H3,(H,26,27)
InChIKeyNGRNHYXBBUFSBY-UHFFFAOYSA-N
MW394.44 g/mol
LogP5.78
Rot. Bonds9

About N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide

N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide (PubChem CID 154663664) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide.

Molecular Properties

Compound NameN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide
PubChem CID154663664
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC NameN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C21H25F3N2O2/c1-2-3-4-5-6-20(27)26-19-12-11-17(13-18(19)25)28-14-15-7-9-16(10-8-15)21(22,23)24/h7-13H,2-6,14,25H2,1H3,(H,26,27)
InChIKeyNGRNHYXBBUFSBY-UHFFFAOYSA-N
XLogP5.78
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.44
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide?
The IUPAC name of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide (CID 154663664) is N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide.
What is the SMILES notation for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide?
The canonical SMILES for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide is CCCCCCC(=O)Nc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1N.
What is the InChIKey of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide?
The InChIKey is NGRNHYXBBUFSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-2-3-4-5-6-20(27)26-19-12-11-17(13-18(19)25)28-14-15-7-9-16(10-8-15)21(22,23)24/h7-13H,2-6,14,25H2,1H3,(H,26,27).
What are the key properties of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide?
N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide has a molecular weight of 394.44 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]heptanamide is sourced from PubChem (CID 154663664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).