N-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen

C52H64F8N4O4 — CID 163369539

IUPACN-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen
SMILESCC.CC(C)(C)NC(=O)N1CC(OC(c2ccc(F)cc2)c2ccccc2C(F)(F)F)C1.CC1CC2CC3CC(NC(=O)N4CC(OC(c5ccc(F)cc5)c5ccccc5C(F)(F)F)C4)(C1)C23.[H][H].[H][H]
InChIInChI=1S/C28H30F4N2O2.C22H24F4N2O2.C2H6.2H2/c1-16-10-18-11-19-13-27(12-16,24(18)19)33-26(35)34-14-21(15-34)36-25(17-6-8-20(29)9-7-17)22-4-2-3-5-23(22)28(30,31)32;1-21(2,3)27-20(29)28-12-16(13-28)30-19(14-8-10-15(23)11-9-14)17-6-4-5-7-18(17)22(24,25)26;1-2;;/h2-9,16,18-19,21,24-25H,10-15H2,1H3,(H,33,35);4-11,16,19H,12-13H2,1-3H3,(H,27,29);1-2H3;2*1H
InChIKeyJJYFTTCPVIFRPX-UHFFFAOYSA-N
MW961.09 g/mol
LogP12.83
Rot. Bonds9

About N-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen

N-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen (PubChem CID 163369539) has the molecular formula C52H64F8N4O4 and a molecular weight of 961.09 g/mol. Its IUPAC name is N-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen
PubChem CID163369539
Molecular FormulaC52H64F8N4O4
Molecular Weight961.09 g/mol
Exact Mass960.48
IUPAC NameN-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen
SMILESCC.CC(C)(C)NC(=O)N1CC(OC(c2ccc(F)cc2)c2ccccc2C(F)(F)F)C1.CC1CC2CC3CC(NC(=O)N4CC(OC(c5ccc(F)cc5)c5ccccc5C(F)(F)F)C4)(C1)C23.[H][H].[H][H]
InChIInChI=1S/C28H30F4N2O2.C22H24F4N2O2.C2H6.2H2/c1-16-10-18-11-19-13-27(12-16,24(18)19)33-26(35)34-14-21(15-34)36-25(17-6-8-20(29)9-7-17)22-4-2-3-5-23(22)28(30,31)32;1-21(2,3)27-20(29)28-12-16(13-28)30-19(14-8-10-15(23)11-9-14)17-6-4-5-7-18(17)22(24,25)26;1-2;;/h2-9,16,18-19,21,24-25H,10-15H2,1H3,(H,33,35);4-11,16,19H,12-13H2,1-3H3,(H,27,29);1-2H3;2*1H
InChIKeyJJYFTTCPVIFRPX-UHFFFAOYSA-N
XLogP12.83
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.09
LogP ≤ 512.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen?
The IUPAC name of N-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen (CID 163369539) is N-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen.
What is the SMILES notation for N-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen?
The canonical SMILES for N-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen is CC.CC(C)(C)NC(=O)N1CC(OC(c2ccc(F)cc2)c2ccccc2C(F)(F)F)C1.CC1CC2CC3CC(NC(=O)N4CC(OC(c5ccc(F)cc5)c5ccccc5C(F)(F)F)C4)(C1)C23.[H][H].[H][H].
What is the InChIKey of N-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen?
The InChIKey is JJYFTTCPVIFRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N2O2.C22H24F4N2O2.C2H6.2H2/c1-16-10-18-11-19-13-27(12-16,24(18)19)33-26(35)34-14-21(15-34)36-25(17-6-8-20(29)9-7-17)22-4-2-3-5-23(22)28(30,31)32;1-21(2,3)27-20(29)28-12-16(13-28)30-19(14-8-10-15(23)11-9-14)17-6-4-5-7-18(17)22(24,25)26;1-2;;/h2-9,16,18-19,21,24-25H,10-15H2,1H3,(H,33,35);4-11,16,19H,12-13H2,1-3H3,(H,27,29);1-2H3;2*1H.
What are the key properties of N-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen?
N-tert-butyl-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen has a molecular weight of 961.09 g/mol, XLogP of 12.83, 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-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;ethane;3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)azetidine-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 163369539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).