N-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

C22H25F3N2O2 — CID 11304310

IUPACN-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCCC(C)NC(=O)N1CC(OC(c2ccccc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C22H25F3N2O2/c1-3-15(2)26-21(28)27-13-17(14-27)29-20(16-9-5-4-6-10-16)18-11-7-8-12-19(18)22(23,24)25/h4-12,15,17,20H,3,13-14H2,1-2H3,(H,26,28)
InChIKeyBHSWRGGHCFTVNO-UHFFFAOYSA-N
MW406.45 g/mol
LogP5.00
Rot. Bonds6

About N-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

N-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 11304310) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID11304310
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC NameN-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCCC(C)NC(=O)N1CC(OC(c2ccccc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C22H25F3N2O2/c1-3-15(2)26-21(28)27-13-17(14-27)29-20(16-9-5-4-6-10-16)18-11-7-8-12-19(18)22(23,24)25/h4-12,15,17,20H,3,13-14H2,1-2H3,(H,26,28)
InChIKeyBHSWRGGHCFTVNO-UHFFFAOYSA-N
XLogP5.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 11304310) is N-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is CCC(C)NC(=O)N1CC(OC(c2ccccc2)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of N-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is BHSWRGGHCFTVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-3-15(2)26-21(28)27-13-17(14-27)29-20(16-9-5-4-6-10-16)18-11-7-8-12-19(18)22(23,24)25/h4-12,15,17,20H,3,13-14H2,1-2H3,(H,26,28).
What are the key properties of N-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 11304310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).