2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide

C25H24F3N3O2 — CID 10276012

IUPAC2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C25H24F3N3O2/c1-2-6-22(33-19-8-5-7-17(15-19)23(29)30)24(32)31-18-13-11-16(12-14-18)20-9-3-4-10-21(20)25(26,27)28/h3-5,7-15,22H,2,6H2,1H3,(H3,29,30)(H,31,32)
InChIKeyVOZPHLOGTLIARF-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.84
Rot. Bonds8

About 2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide

2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide (PubChem CID 10276012) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide
PubChem CID10276012
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C25H24F3N3O2/c1-2-6-22(33-19-8-5-7-17(15-19)23(29)30)24(32)31-18-13-11-16(12-14-18)20-9-3-4-10-21(20)25(26,27)28/h3-5,7-15,22H,2,6H2,1H3,(H3,29,30)(H,31,32)
InChIKeyVOZPHLOGTLIARF-UHFFFAOYSA-N
XLogP5.84
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide?
The IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide (CID 10276012) is 2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide.
What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide?
The canonical SMILES for 2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide is [H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide?
The InChIKey is VOZPHLOGTLIARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-2-6-22(33-19-8-5-7-17(15-19)23(29)30)24(32)31-18-13-11-16(12-14-18)20-9-3-4-10-21(20)25(26,27)28/h3-5,7-15,22H,2,6H2,1H3,(H3,29,30)(H,31,32).
What are the key properties of 2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide?
2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide has a molecular weight of 455.48 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide is sourced from PubChem (CID 10276012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).