(2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

C20H19F3N6O2 — CID 155510624

IUPAC(2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCN1[C@@H](c2ccc(Oc3nnnn3-c3ccccc3C(F)(F)F)cc2)CC[C@H]1C(N)=O
InChIInChI=1S/C20H19F3N6O2/c1-28-15(10-11-17(28)18(24)30)12-6-8-13(9-7-12)31-19-25-26-27-29(19)16-5-3-2-4-14(16)20(21,22)23/h2-9,15,17H,10-11H2,1H3,(H2,24,30)/t15-,17+/m1/s1
InChIKeyPTJMPWMERMXNOZ-WBVHZDCISA-N
MW432.41 g/mol
LogP3.09
Rot. Bonds5

About (2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

(2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 155510624) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is (2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
PubChem CID155510624
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name(2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCN1[C@@H](c2ccc(Oc3nnnn3-c3ccccc3C(F)(F)F)cc2)CC[C@H]1C(N)=O
InChIInChI=1S/C20H19F3N6O2/c1-28-15(10-11-17(28)18(24)30)12-6-8-13(9-7-12)31-19-25-26-27-29(19)16-5-3-2-4-14(16)20(21,22)23/h2-9,15,17H,10-11H2,1H3,(H2,24,30)/t15-,17+/m1/s1
InChIKeyPTJMPWMERMXNOZ-WBVHZDCISA-N
XLogP3.09
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (CID 155510624) is (2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is CN1[C@@H](c2ccc(Oc3nnnn3-c3ccccc3C(F)(F)F)cc2)CC[C@H]1C(N)=O.
What is the InChIKey of (2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is PTJMPWMERMXNOZ-WBVHZDCISA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-28-15(10-11-17(28)18(24)30)12-6-8-13(9-7-12)31-19-25-26-27-29(19)16-5-3-2-4-14(16)20(21,22)23/h2-9,15,17H,10-11H2,1H3,(H2,24,30)/t15-,17+/m1/s1.
What are the key properties of (2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
(2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 432.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-methyl-5-[4-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155510624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).