(2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

C21H21F3N6O3 — CID 155557721

IUPAC(2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@H](c2ccc(Oc3nnnn3-c3ccccc3OC(F)(F)F)cc2)N1
InChIInChI=1S/C21H21F3N6O3/c1-29(2)19(31)16-12-11-15(25-16)13-7-9-14(10-8-13)32-20-26-27-28-30(20)17-5-3-4-6-18(17)33-21(22,23)24/h3-10,15-16,25H,11-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyOHIXKOJPXZKZJF-CVEARBPZSA-N
MW462.43 g/mol
LogP3.23
Rot. Bonds6

About (2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

(2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 155557721) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is (2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
PubChem CID155557721
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Name(2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@H](c2ccc(Oc3nnnn3-c3ccccc3OC(F)(F)F)cc2)N1
InChIInChI=1S/C21H21F3N6O3/c1-29(2)19(31)16-12-11-15(25-16)13-7-9-14(10-8-13)32-20-26-27-28-30(20)17-5-3-4-6-18(17)33-21(22,23)24/h3-10,15-16,25H,11-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyOHIXKOJPXZKZJF-CVEARBPZSA-N
XLogP3.23
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (CID 155557721) is (2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1CC[C@H](c2ccc(Oc3nnnn3-c3ccccc3OC(F)(F)F)cc2)N1.
What is the InChIKey of (2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is OHIXKOJPXZKZJF-CVEARBPZSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c1-29(2)19(31)16-12-11-15(25-16)13-7-9-14(10-8-13)32-20-26-27-28-30(20)17-5-3-4-6-18(17)33-21(22,23)24/h3-10,15-16,25H,11-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
(2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N,N-dimethyl-5-[4-[1-[2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155557721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).