2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide

C23H29F3N2O2 — CID 3046190

IUPAC2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESCCCCCNc1ccc(OCC(=O)NC(C)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H29F3N2O2/c1-3-4-5-13-27-20-9-11-21(12-10-20)30-16-22(29)28-17(2)14-18-7-6-8-19(15-18)23(24,25)26/h6-12,15,17,27H,3-5,13-14,16H2,1-2H3,(H,28,29)
InChIKeyOKANZOAIOOIVQA-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.43
Rot. Bonds11

About 2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide

2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (PubChem CID 3046190) has the molecular formula C23H29F3N2O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
PubChem CID3046190
Molecular FormulaC23H29F3N2O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESCCCCCNc1ccc(OCC(=O)NC(C)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H29F3N2O2/c1-3-4-5-13-27-20-9-11-21(12-10-20)30-16-22(29)28-17(2)14-18-7-6-8-19(15-18)23(24,25)26/h6-12,15,17,27H,3-5,13-14,16H2,1-2H3,(H,28,29)
InChIKeyOKANZOAIOOIVQA-UHFFFAOYSA-N
XLogP5.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The IUPAC name of 2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (CID 3046190) is 2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is CCCCCNc1ccc(OCC(=O)NC(C)Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The InChIKey is OKANZOAIOOIVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O2/c1-3-4-5-13-27-20-9-11-21(12-10-20)30-16-22(29)28-17(2)14-18-7-6-8-19(15-18)23(24,25)26/h6-12,15,17,27H,3-5,13-14,16H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 422.49 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pentylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 3046190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).