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

C23H23F6NO2 — CID 10173872

IUPACN-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide
SMILESCC(=O)NC1CC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C23H23F6NO2/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)32-13-21(17-6-4-3-5-7-17)11-20(12-21)30-15(2)31/h3-10,14,20H,11-13H2,1-2H3,(H,30,31)/t14-,20?,21?/m1/s1
InChIKeyZOPRZQRKBZNHLP-OZJRSANCSA-N
MW459.43 g/mol
LogP6.04
Rot. Bonds6

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

N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide (PubChem CID 10173872) has the molecular formula C23H23F6NO2 and a molecular weight of 459.43 g/mol. Its IUPAC name is N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide.

Molecular Properties

Compound NameN-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide
PubChem CID10173872
Molecular FormulaC23H23F6NO2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC NameN-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide
SMILESCC(=O)NC1CC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C23H23F6NO2/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)32-13-21(17-6-4-3-5-7-17)11-20(12-21)30-15(2)31/h3-10,14,20H,11-13H2,1-2H3,(H,30,31)/t14-,20?,21?/m1/s1
InChIKeyZOPRZQRKBZNHLP-OZJRSANCSA-N
XLogP6.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide?
The IUPAC name of N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide (CID 10173872) is N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide.
What is the SMILES notation for N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide?
The canonical SMILES for N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide is CC(=O)NC1CC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1.
What is the InChIKey of N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide?
The InChIKey is ZOPRZQRKBZNHLP-OZJRSANCSA-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(17-6-4-3-5-7-17)11-20(12-21)30-15(2)31/h3-10,14,20H,11-13H2,1-2H3,(H,30,31)/t14-,20?,21?/m1/s1.
What are the key properties of N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide?
N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide has a molecular weight of 459.43 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide is sourced from PubChem (CID 10173872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).