3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C19H21ClF3N5O2 — CID 171087105

IUPAC3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCN1CC(CNC(=O)N2CCC(c3nnc(-c4ccc(Cl)cc4)o3)(C(F)(F)F)C2)C1
InChIInChI=1S/C19H21ClF3N5O2/c1-27-9-12(10-27)8-24-17(29)28-7-6-18(11-28,19(21,22)23)16-26-25-15(30-16)13-2-4-14(20)5-3-13/h2-5,12H,6-11H2,1H3,(H,24,29)
InChIKeyCYAMHHDMAZKLEJ-UHFFFAOYSA-N
MW443.86 g/mol
LogP3.17
Rot. Bonds4

About 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 171087105) has the molecular formula C19H21ClF3N5O2 and a molecular weight of 443.86 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID171087105
Molecular FormulaC19H21ClF3N5O2
Molecular Weight443.86 g/mol
Exact Mass443.13
IUPAC Name3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCN1CC(CNC(=O)N2CCC(c3nnc(-c4ccc(Cl)cc4)o3)(C(F)(F)F)C2)C1
InChIInChI=1S/C19H21ClF3N5O2/c1-27-9-12(10-27)8-24-17(29)28-7-6-18(11-28,19(21,22)23)16-26-25-15(30-16)13-2-4-14(20)5-3-13/h2-5,12H,6-11H2,1H3,(H,24,29)
InChIKeyCYAMHHDMAZKLEJ-UHFFFAOYSA-N
XLogP3.17
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 171087105) is 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is CN1CC(CNC(=O)N2CCC(c3nnc(-c4ccc(Cl)cc4)o3)(C(F)(F)F)C2)C1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is CYAMHHDMAZKLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5O2/c1-27-9-12(10-27)8-24-17(29)28-7-6-18(11-28,19(21,22)23)16-26-25-15(30-16)13-2-4-14(20)5-3-13/h2-5,12H,6-11H2,1H3,(H,24,29).
What are the key properties of 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 443.86 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 171087105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).