N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

C28H29F3N2O2S — CID 87618201

IUPACN-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OCc2cccc(-c3ccc(C4=CC=CCC4=S)cc3)c2C(F)(F)F)C1
InChIInChI=1S/C28H29F3N2O2S/c1-27(2,3)32-26(34)33-15-21(16-33)35-17-20-7-6-9-23(25(20)28(29,30)31)19-13-11-18(12-14-19)22-8-4-5-10-24(22)36/h4-9,11-14,21H,10,15-17H2,1-3H3,(H,32,34)
InChIKeySTWFNGXMNXEGFD-UHFFFAOYSA-N
MW514.61 g/mol
LogP6.79
Rot. Bonds5

About N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 87618201) has the molecular formula C28H29F3N2O2S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID87618201
Molecular FormulaC28H29F3N2O2S
Molecular Weight514.61 g/mol
Exact Mass514.19
IUPAC NameN-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OCc2cccc(-c3ccc(C4=CC=CCC4=S)cc3)c2C(F)(F)F)C1
InChIInChI=1S/C28H29F3N2O2S/c1-27(2,3)32-26(34)33-15-21(16-33)35-17-20-7-6-9-23(25(20)28(29,30)31)19-13-11-18(12-14-19)22-8-4-5-10-24(22)36/h4-9,11-14,21H,10,15-17H2,1-3H3,(H,32,34)
InChIKeySTWFNGXMNXEGFD-UHFFFAOYSA-N
XLogP6.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 87618201) is N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is CC(C)(C)NC(=O)N1CC(OCc2cccc(-c3ccc(C4=CC=CCC4=S)cc3)c2C(F)(F)F)C1.
What is the InChIKey of N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is STWFNGXMNXEGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O2S/c1-27(2,3)32-26(34)33-15-21(16-33)35-17-20-7-6-9-23(25(20)28(29,30)31)19-13-11-18(12-14-19)22-8-4-5-10-24(22)36/h4-9,11-14,21H,10,15-17H2,1-3H3,(H,32,34).
What are the key properties of N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 87618201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).