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

C20H19F3N6O2 — CID 155543494

IUPAC(2S,5R)-5-[4-[1-[2-methyl-4-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)ccc1-n1nnnc1Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1
InChIInChI=1S/C20H19F3N6O2/c1-11-10-13(20(21,22)23)4-9-17(11)29-19(26-27-28-29)31-14-5-2-12(3-6-14)15-7-8-16(25-15)18(24)30/h2-6,9-10,15-16,25H,7-8H2,1H3,(H2,24,30)/t15-,16+/m1/s1
InChIKeyDQDCEAZZKSNBOD-CVEARBPZSA-N
MW432.41 g/mol
LogP3.06
Rot. Bonds5

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

(2S,5R)-5-[4-[1-[2-methyl-4-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 155543494) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is (2S,5R)-5-[4-[1-[2-methyl-4-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-[4-[1-[2-methyl-4-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
PubChem CID155543494
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name(2S,5R)-5-[4-[1-[2-methyl-4-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)ccc1-n1nnnc1Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1
InChIInChI=1S/C20H19F3N6O2/c1-11-10-13(20(21,22)23)4-9-17(11)29-19(26-27-28-29)31-14-5-2-12(3-6-14)15-7-8-16(25-15)18(24)30/h2-6,9-10,15-16,25H,7-8H2,1H3,(H2,24,30)/t15-,16+/m1/s1
InChIKeyDQDCEAZZKSNBOD-CVEARBPZSA-N
XLogP3.06
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[4-[1-[2-methyl-4-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-5-[4-[1-[2-methyl-4-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (CID 155543494) is (2S,5R)-5-[4-[1-[2-methyl-4-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-[4-[1-[2-methyl-4-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-5-[4-[1-[2-methyl-4-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is Cc1cc(C(F)(F)F)ccc1-n1nnnc1Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1.
What is the InChIKey of (2S,5R)-5-[4-[1-[2-methyl-4-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is DQDCEAZZKSNBOD-CVEARBPZSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-11-10-13(20(21,22)23)4-9-17(11)29-19(26-27-28-29)31-14-5-2-12(3-6-14)15-7-8-16(25-15)18(24)30/h2-6,9-10,15-16,25H,7-8H2,1H3,(H2,24,30)/t15-,16+/m1/s1.
What are the key properties of (2S,5R)-5-[4-[1-[2-methyl-4-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
(2S,5R)-5-[4-[1-[2-methyl-4-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 432.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[4-[1-[2-methyl-4-(trifluoromethyl)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155543494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).