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

C22H28F3N3O — CID 154663694

IUPACN-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C22H28F3N3O/c1-3-4-5-6-7-21(29)27-20-13-12-18(14-19(20)26)28(2)15-16-8-10-17(11-9-16)22(23,24)25/h8-14H,3-7,15,26H2,1-2H3,(H,27,29)
InChIKeyYHOCQVUCHWRUDM-UHFFFAOYSA-N
MW407.48 g/mol
LogP5.83
Rot. Bonds9

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

N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]heptanamide (PubChem CID 154663694) has the molecular formula C22H28F3N3O and a molecular weight of 407.48 g/mol. Its IUPAC name is N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]heptanamide.

Molecular Properties

Compound NameN-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]heptanamide
PubChem CID154663694
Molecular FormulaC22H28F3N3O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC NameN-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C22H28F3N3O/c1-3-4-5-6-7-21(29)27-20-13-12-18(14-19(20)26)28(2)15-16-8-10-17(11-9-16)22(23,24)25/h8-14H,3-7,15,26H2,1-2H3,(H,27,29)
InChIKeyYHOCQVUCHWRUDM-UHFFFAOYSA-N
XLogP5.83
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.83
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-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]heptanamide?
The IUPAC name of N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]heptanamide (CID 154663694) is N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]heptanamide.
What is the SMILES notation for N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]heptanamide?
The canonical SMILES for N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]heptanamide is CCCCCCC(=O)Nc1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)cc1N.
What is the InChIKey of N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]heptanamide?
The InChIKey is YHOCQVUCHWRUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O/c1-3-4-5-6-7-21(29)27-20-13-12-18(14-19(20)26)28(2)15-16-8-10-17(11-9-16)22(23,24)25/h8-14H,3-7,15,26H2,1-2H3,(H,27,29).
What are the key properties of N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]heptanamide?
N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]heptanamide has a molecular weight of 407.48 g/mol, XLogP of 5.83, 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-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]heptanamide is sourced from PubChem (CID 154663694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).