6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide

C22H26ClF3N2O2 — CID 44522799

IUPAC6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
SMILESCC(CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C22H26ClF3N2O2/c1-15(27-14-20(29)16-6-4-7-18(23)13-16)5-2-3-8-21(30)28-19-11-9-17(10-12-19)22(24,25)26/h4,6-7,9-13,15,20,27,29H,2-3,5,8,14H2,1H3,(H,28,30)
InChIKeyCFAYACFPSAGJTJ-UHFFFAOYSA-N
MW442.91 g/mol
LogP5.57
Rot. Bonds10

About 6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide

6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide (PubChem CID 44522799) has the molecular formula C22H26ClF3N2O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is 6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide.

Molecular Properties

Compound Name6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
PubChem CID44522799
Molecular FormulaC22H26ClF3N2O2
Molecular Weight442.91 g/mol
Exact Mass442.16
IUPAC Name6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
SMILESCC(CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C22H26ClF3N2O2/c1-15(27-14-20(29)16-6-4-7-18(23)13-16)5-2-3-8-21(30)28-19-11-9-17(10-12-19)22(24,25)26/h4,6-7,9-13,15,20,27,29H,2-3,5,8,14H2,1H3,(H,28,30)
InChIKeyCFAYACFPSAGJTJ-UHFFFAOYSA-N
XLogP5.57
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.91
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
The IUPAC name of 6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide (CID 44522799) is 6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide.
What is the SMILES notation for 6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
The canonical SMILES for 6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide is CC(CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
The InChIKey is CFAYACFPSAGJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N2O2/c1-15(27-14-20(29)16-6-4-7-18(23)13-16)5-2-3-8-21(30)28-19-11-9-17(10-12-19)22(24,25)26/h4,6-7,9-13,15,20,27,29H,2-3,5,8,14H2,1H3,(H,28,30).
What are the key properties of 6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide has a molecular weight of 442.91 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide is sourced from PubChem (CID 44522799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).