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

C26H27F3N2O2S — CID 68903786

IUPACN-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OCc2ccc(-c3ccccc3-c3cccs3)cc2C(F)(F)F)C1
InChIInChI=1S/C26H27F3N2O2S/c1-25(2,3)30-24(32)31-14-19(15-31)33-16-18-11-10-17(13-22(18)26(27,28)29)20-7-4-5-8-21(20)23-9-6-12-34-23/h4-13,19H,14-16H2,1-3H3,(H,30,32)
InChIKeyRLWXSIGEMVYPKI-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.81
Rot. Bonds5

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

N-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 68903786) has the molecular formula C26H27F3N2O2S and a molecular weight of 488.58 g/mol. Its IUPAC name is N-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID68903786
Molecular FormulaC26H27F3N2O2S
Molecular Weight488.58 g/mol
Exact Mass488.17
IUPAC NameN-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OCc2ccc(-c3ccccc3-c3cccs3)cc2C(F)(F)F)C1
InChIInChI=1S/C26H27F3N2O2S/c1-25(2,3)30-24(32)31-14-19(15-31)33-16-18-11-10-17(13-22(18)26(27,28)29)20-7-4-5-8-21(20)23-9-6-12-34-23/h4-13,19H,14-16H2,1-3H3,(H,30,32)
InChIKeyRLWXSIGEMVYPKI-UHFFFAOYSA-N
XLogP6.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 68902395
N-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 68906068
N-tert-butyl-3-[[4-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 68902398
N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 68905957
N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 87618201
N-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide
CID 170655915
[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride
CID 174521766
N-tert-butyl-3-[(R)-(4-chlorophenyl)-[2-(1,1-difluoroethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 171493849
N-thiophen-2-yl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carboxamide
CID 122251065
(3R)-3-(2-methoxyethoxy)-N-(3-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide
CID 99830067
3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid
CID 131964994
N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11376074

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 68903786) is N-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is CC(C)(C)NC(=O)N1CC(OCc2ccc(-c3ccccc3-c3cccs3)cc2C(F)(F)F)C1.
What is the InChIKey of N-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is RLWXSIGEMVYPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O2S/c1-25(2,3)30-24(32)31-14-19(15-31)33-16-18-11-10-17(13-22(18)26(27,28)29)20-7-4-5-8-21(20)23-9-6-12-34-23/h4-13,19H,14-16H2,1-3H3,(H,30,32).
What are the key properties of N-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 488.58 g/mol, XLogP of 6.81, 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-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 68903786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).