(2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid

C17H17F3N4O4S — CID 72734462

IUPAC(2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCCC2
InChIInChI=1S/C17H17F3N4O4S/c18-17(19,20)15-21-12(28-23-15)11-8-4-1-2-6-10(8)29-13(11)22-16(27)24-7-3-5-9(24)14(25)26/h9H,1-7H2,(H,22,27)(H,25,26)/t9-/m1/s1
InChIKeyQQSYOUKURMBZIR-SECBINFHSA-N
MW430.41 g/mol
LogP3.78
Rot. Bonds3

About (2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 72734462) has the molecular formula C17H17F3N4O4S and a molecular weight of 430.41 g/mol. Its IUPAC name is (2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID72734462
Molecular FormulaC17H17F3N4O4S
Molecular Weight430.41 g/mol
Exact Mass430.09
IUPAC Name(2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCCC2
InChIInChI=1S/C17H17F3N4O4S/c18-17(19,20)15-21-12(28-23-15)11-8-4-1-2-6-10(8)29-13(11)22-16(27)24-7-3-5-9(24)14(25)26/h9H,1-7H2,(H,22,27)(H,25,26)/t9-/m1/s1
InChIKeyQQSYOUKURMBZIR-SECBINFHSA-N
XLogP3.78
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 72734462) is (2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCCC2.
What is the InChIKey of (2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QQSYOUKURMBZIR-SECBINFHSA-N. The full InChI is InChI=1S/C17H17F3N4O4S/c18-17(19,20)15-21-12(28-23-15)11-8-4-1-2-6-10(8)29-13(11)22-16(27)24-7-3-5-9(24)14(25)26/h9H,1-7H2,(H,22,27)(H,25,26)/t9-/m1/s1.
What are the key properties of (2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 430.41 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 72734462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).