N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

C30H31F3N2O2 — CID 68905957

IUPACN-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OCc2cccc(-c3ccc(C=Cc4ccccc4)cc3)c2C(F)(F)F)C1
InChIInChI=1S/C30H31F3N2O2/c1-29(2,3)34-28(36)35-18-25(19-35)37-20-24-10-7-11-26(27(24)30(31,32)33)23-16-14-22(15-17-23)13-12-21-8-5-4-6-9-21/h4-17,25H,18-20H2,1-3H3,(H,34,36)
InChIKeyQVZHKXQHWGPSSU-UHFFFAOYSA-N
MW508.58 g/mol
LogP7.25
Rot. Bonds6

About N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 68905957) has the molecular formula C30H31F3N2O2 and a molecular weight of 508.58 g/mol. Its IUPAC name is N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID68905957
Molecular FormulaC30H31F3N2O2
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC NameN-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OCc2cccc(-c3ccc(C=Cc4ccccc4)cc3)c2C(F)(F)F)C1
InChIInChI=1S/C30H31F3N2O2/c1-29(2,3)34-28(36)35-18-25(19-35)37-20-24-10-7-11-26(27(24)30(31,32)33)23-16-14-22(15-17-23)13-12-21-8-5-4-6-9-21/h4-17,25H,18-20H2,1-3H3,(H,34,36)
InChIKeyQVZHKXQHWGPSSU-UHFFFAOYSA-N
XLogP7.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 68905957) is N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is CC(C)(C)NC(=O)N1CC(OCc2cccc(-c3ccc(C=Cc4ccccc4)cc3)c2C(F)(F)F)C1.
What is the InChIKey of N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is QVZHKXQHWGPSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O2/c1-29(2,3)34-28(36)35-18-25(19-35)37-20-24-10-7-11-26(27(24)30(31,32)33)23-16-14-22(15-17-23)13-12-21-8-5-4-6-9-21/h4-17,25H,18-20H2,1-3H3,(H,34,36).
What are the key properties of N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 68905957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).