1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide

C21H21F3N4O2 — CID 145239504

IUPAC1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide
SMILESCN1CC(C(=O)N(Cc2ccc(C3=NNC(C(F)(F)F)O3)cc2)c2ccccc2)C1
InChIInChI=1S/C21H21F3N4O2/c1-27-12-16(13-27)19(29)28(17-5-3-2-4-6-17)11-14-7-9-15(10-8-14)18-25-26-20(30-18)21(22,23)24/h2-10,16,20,26H,11-13H2,1H3
InChIKeyBVGMWPQSSZQKAS-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.95
Rot. Bonds5

About 1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide

1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide (PubChem CID 145239504) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide
PubChem CID145239504
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide
SMILESCN1CC(C(=O)N(Cc2ccc(C3=NNC(C(F)(F)F)O3)cc2)c2ccccc2)C1
InChIInChI=1S/C21H21F3N4O2/c1-27-12-16(13-27)19(29)28(17-5-3-2-4-6-17)11-14-7-9-15(10-8-14)18-25-26-20(30-18)21(22,23)24/h2-10,16,20,26H,11-13H2,1H3
InChIKeyBVGMWPQSSZQKAS-UHFFFAOYSA-N
XLogP2.95
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide?
The IUPAC name of 1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide (CID 145239504) is 1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide?
The canonical SMILES for 1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide is CN1CC(C(=O)N(Cc2ccc(C3=NNC(C(F)(F)F)O3)cc2)c2ccccc2)C1.
What is the InChIKey of 1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide?
The InChIKey is BVGMWPQSSZQKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-27-12-16(13-27)19(29)28(17-5-3-2-4-6-17)11-14-7-9-15(10-8-14)18-25-26-20(30-18)21(22,23)24/h2-10,16,20,26H,11-13H2,1H3.
What are the key properties of 1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide?
1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]azetidine-3-carboxamide is sourced from PubChem (CID 145239504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).