2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide

C23H23F6NO2 — CID 89058328

IUPAC2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide
SMILESC[C@@H](OCC1(c2ccccc2)CC(CC(N)=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F6NO2/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)32-13-21(17-5-3-2-4-6-17)11-15(12-21)7-20(30)31/h2-6,8-10,14-15H,7,11-13H2,1H3,(H2,30,31)/t14-,15?,21?/m1/s1
InChIKeyTTZXQCLWHHUBNU-UMRPUCSYSA-N
MW459.43 g/mol
LogP6.03
Rot. Bonds7

About 2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide

2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide (PubChem CID 89058328) has the molecular formula C23H23F6NO2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide.

Molecular Properties

Compound Name2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide
PubChem CID89058328
Molecular FormulaC23H23F6NO2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide
SMILESC[C@@H](OCC1(c2ccccc2)CC(CC(N)=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F6NO2/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)32-13-21(17-5-3-2-4-6-17)11-15(12-21)7-20(30)31/h2-6,8-10,14-15H,7,11-13H2,1H3,(H2,30,31)/t14-,15?,21?/m1/s1
InChIKeyTTZXQCLWHHUBNU-UMRPUCSYSA-N
XLogP6.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide?
The IUPAC name of 2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide (CID 89058328) is 2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide.
What is the SMILES notation for 2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide?
The canonical SMILES for 2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide is C[C@@H](OCC1(c2ccccc2)CC(CC(N)=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide?
The InChIKey is TTZXQCLWHHUBNU-UMRPUCSYSA-N. The full InChI is InChI=1S/C23H23F6NO2/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)32-13-21(17-5-3-2-4-6-17)11-15(12-21)7-20(30)31/h2-6,8-10,14-15H,7,11-13H2,1H3,(H2,30,31)/t14-,15?,21?/m1/s1.
What are the key properties of 2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide?
2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide has a molecular weight of 459.43 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide is sourced from PubChem (CID 89058328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).