N-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen

C55H74F6N4O4 — CID 176925489

IUPACN-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen
SMILESCC.Cc1ccc(C(OC2CN(C(=O)NC(C)(C)C)C2)c2ccccc2C(F)(F)F)cc1.Cc1ccc(C(OC2CN(C(=O)NC34CC(C)CC(CC(C)C3)C4)C2)c2ccccc2C(F)(F)F)cc1.[H][H].[H][H]
InChIInChI=1S/C30H37F3N2O2.C23H27F3N2O2.C2H6.2H2/c1-19-8-10-23(11-9-19)27(25-6-4-5-7-26(25)30(31,32)33)37-24-17-35(18-24)28(36)34-29-14-20(2)12-22(16-29)13-21(3)15-29;1-15-9-11-16(12-10-15)20(18-7-5-6-8-19(18)23(24,25)26)30-17-13-28(14-17)21(29)27-22(2,3)4;1-2;;/h4-11,20-22,24,27H,12-18H2,1-3H3,(H,34,36);5-12,17,20H,13-14H2,1-4H3,(H,27,29);1-2H3;2*1H
InChIKeyLGPSUBQHKQEGGB-UHFFFAOYSA-N
MW969.21 g/mol
LogP13.95
Rot. Bonds9

About N-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen

N-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen (PubChem CID 176925489) has the molecular formula C55H74F6N4O4 and a molecular weight of 969.21 g/mol. Its IUPAC name is N-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen.

Molecular Properties

Compound NameN-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen
PubChem CID176925489
Molecular FormulaC55H74F6N4O4
Molecular Weight969.21 g/mol
Exact Mass968.56
IUPAC NameN-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen
SMILESCC.Cc1ccc(C(OC2CN(C(=O)NC(C)(C)C)C2)c2ccccc2C(F)(F)F)cc1.Cc1ccc(C(OC2CN(C(=O)NC34CC(C)CC(CC(C)C3)C4)C2)c2ccccc2C(F)(F)F)cc1.[H][H].[H][H]
InChIInChI=1S/C30H37F3N2O2.C23H27F3N2O2.C2H6.2H2/c1-19-8-10-23(11-9-19)27(25-6-4-5-7-26(25)30(31,32)33)37-24-17-35(18-24)28(36)34-29-14-20(2)12-22(16-29)13-21(3)15-29;1-15-9-11-16(12-10-15)20(18-7-5-6-8-19(18)23(24,25)26)30-17-13-28(14-17)21(29)27-22(2,3)4;1-2;;/h4-11,20-22,24,27H,12-18H2,1-3H3,(H,34,36);5-12,17,20H,13-14H2,1-4H3,(H,27,29);1-2H3;2*1H
InChIKeyLGPSUBQHKQEGGB-UHFFFAOYSA-N
XLogP13.95
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.21
LogP ≤ 513.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen?
The IUPAC name of N-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen (CID 176925489) is N-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen.
What is the SMILES notation for N-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen?
The canonical SMILES for N-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen is CC.Cc1ccc(C(OC2CN(C(=O)NC(C)(C)C)C2)c2ccccc2C(F)(F)F)cc1.Cc1ccc(C(OC2CN(C(=O)NC34CC(C)CC(CC(C)C3)C4)C2)c2ccccc2C(F)(F)F)cc1.[H][H].[H][H].
What is the InChIKey of N-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen?
The InChIKey is LGPSUBQHKQEGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O2.C23H27F3N2O2.C2H6.2H2/c1-19-8-10-23(11-9-19)27(25-6-4-5-7-26(25)30(31,32)33)37-24-17-35(18-24)28(36)34-29-14-20(2)12-22(16-29)13-21(3)15-29;1-15-9-11-16(12-10-15)20(18-7-5-6-8-19(18)23(24,25)26)30-17-13-28(14-17)21(29)27-22(2,3)4;1-2;;/h4-11,20-22,24,27H,12-18H2,1-3H3,(H,34,36);5-12,17,20H,13-14H2,1-4H3,(H,27,29);1-2H3;2*1H.
What are the key properties of N-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen?
N-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen has a molecular weight of 969.21 g/mol, XLogP of 13.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 176925489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).