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

C48H47F9N4O5 — CID 159516589

IUPACN-benzyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[[4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OC(c2ccc(OC(F)(F)F)cc2)c2ccccc2C(F)(F)F)C1.O=C(NCc1ccccc1)N1CC(OC(c2ccccc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C25H23F3N2O2.C23H24F6N2O3/c26-25(27,28)22-14-8-7-13-21(22)23(19-11-5-2-6-12-19)32-20-16-30(17-20)24(31)29-15-18-9-3-1-4-10-18;1-21(2,3)30-20(32)31-12-16(13-31)33-19(17-6-4-5-7-18(17)22(24,25)26)14-8-10-15(11-9-14)34-23(27,28)29/h1-14,20,23H,15-17H2,(H,29,31);4-11,16,19H,12-13H2,1-3H3,(H,30,32)
InChIKeyMBGVPKBQQHYGLM-UHFFFAOYSA-N
MW930.91 g/mol
LogP11.31
Rot. Bonds11

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

N-benzyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[[4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 159516589) has the molecular formula C48H47F9N4O5 and a molecular weight of 930.91 g/mol. Its IUPAC name is N-benzyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[[4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[[4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID159516589
Molecular FormulaC48H47F9N4O5
Molecular Weight930.91 g/mol
Exact Mass930.34
IUPAC NameN-benzyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[[4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OC(c2ccc(OC(F)(F)F)cc2)c2ccccc2C(F)(F)F)C1.O=C(NCc1ccccc1)N1CC(OC(c2ccccc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C25H23F3N2O2.C23H24F6N2O3/c26-25(27,28)22-14-8-7-13-21(22)23(19-11-5-2-6-12-19)32-20-16-30(17-20)24(31)29-15-18-9-3-1-4-10-18;1-21(2,3)30-20(32)31-12-16(13-31)33-19(17-6-4-5-7-18(17)22(24,25)26)14-8-10-15(11-9-14)34-23(27,28)29/h1-14,20,23H,15-17H2,(H,29,31);4-11,16,19H,12-13H2,1-3H3,(H,30,32)
InChIKeyMBGVPKBQQHYGLM-UHFFFAOYSA-N
XLogP11.31
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.91
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[[4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-benzyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[[4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 159516589) is N-benzyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[[4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-benzyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[[4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-benzyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[[4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is CC(C)(C)NC(=O)N1CC(OC(c2ccc(OC(F)(F)F)cc2)c2ccccc2C(F)(F)F)C1.O=C(NCc1ccccc1)N1CC(OC(c2ccccc2)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of N-benzyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[[4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is MBGVPKBQQHYGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O2.C23H24F6N2O3/c26-25(27,28)22-14-8-7-13-21(22)23(19-11-5-2-6-12-19)32-20-16-30(17-20)24(31)29-15-18-9-3-1-4-10-18;1-21(2,3)30-20(32)31-12-16(13-31)33-19(17-6-4-5-7-18(17)22(24,25)26)14-8-10-15(11-9-14)34-23(27,28)29/h1-14,20,23H,15-17H2,(H,29,31);4-11,16,19H,12-13H2,1-3H3,(H,30,32).
What are the key properties of N-benzyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[[4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-benzyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[[4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 930.91 g/mol, XLogP of 11.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[[4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 159516589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).