4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide

C27H28F3NO2 — CID 141128357

IUPAC4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide
SMILESCC(C)(C)CCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(N)=O)cc1
InChIInChI=1S/C27H28F3NO2/c1-26(2,3)17-16-24(20-4-6-21(7-5-20)25(31)32)33-23-14-10-19(11-15-23)18-8-12-22(13-9-18)27(28,29)30/h4-15,24H,16-17H2,1-3H3,(H2,31,32)
InChIKeyIXUFUXRFGKYCAU-UHFFFAOYSA-N
MW455.52 g/mol
LogP7.42
Rot. Bonds7

About 4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide

4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide (PubChem CID 141128357) has the molecular formula C27H28F3NO2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide.

Molecular Properties

Compound Name4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide
PubChem CID141128357
Molecular FormulaC27H28F3NO2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide
SMILESCC(C)(C)CCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(N)=O)cc1
InChIInChI=1S/C27H28F3NO2/c1-26(2,3)17-16-24(20-4-6-21(7-5-20)25(31)32)33-23-14-10-19(11-15-23)18-8-12-22(13-9-18)27(28,29)30/h4-15,24H,16-17H2,1-3H3,(H2,31,32)
InChIKeyIXUFUXRFGKYCAU-UHFFFAOYSA-N
XLogP7.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide?
The IUPAC name of 4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide (CID 141128357) is 4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide.
What is the SMILES notation for 4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide?
The canonical SMILES for 4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide is CC(C)(C)CCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide?
The InChIKey is IXUFUXRFGKYCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO2/c1-26(2,3)17-16-24(20-4-6-21(7-5-20)25(31)32)33-23-14-10-19(11-15-23)18-8-12-22(13-9-18)27(28,29)30/h4-15,24H,16-17H2,1-3H3,(H2,31,32).
What are the key properties of 4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide?
4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide has a molecular weight of 455.52 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide is sourced from PubChem (CID 141128357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).