4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid

C28H22F3N3O5S — CID 67531112

IUPAC4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESO=C(c1cccc(C(F)(F)F)c1)c1c(NC(=O)C2CCN(C(=O)O)CC2)sc2c1ccc(=O)n2-c1ccccc1
InChIInChI=1S/C28H22F3N3O5S/c29-28(30,31)18-6-4-5-17(15-18)23(36)22-20-9-10-21(35)34(19-7-2-1-3-8-19)26(20)40-25(22)32-24(37)16-11-13-33(14-12-16)27(38)39/h1-10,15-16H,11-14H2,(H,32,37)(H,38,39)
InChIKeyHRWZNPMTGNMNCB-UHFFFAOYSA-N
MW569.56 g/mol
LogP5.63
Rot. Bonds5

About 4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid

4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 67531112) has the molecular formula C28H22F3N3O5S and a molecular weight of 569.56 g/mol. Its IUPAC name is 4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID67531112
Molecular FormulaC28H22F3N3O5S
Molecular Weight569.56 g/mol
Exact Mass569.12
IUPAC Name4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESO=C(c1cccc(C(F)(F)F)c1)c1c(NC(=O)C2CCN(C(=O)O)CC2)sc2c1ccc(=O)n2-c1ccccc1
InChIInChI=1S/C28H22F3N3O5S/c29-28(30,31)18-6-4-5-17(15-18)23(36)22-20-9-10-21(35)34(19-7-2-1-3-8-19)26(20)40-25(22)32-24(37)16-11-13-33(14-12-16)27(38)39/h1-10,15-16H,11-14H2,(H,32,37)(H,38,39)
InChIKeyHRWZNPMTGNMNCB-UHFFFAOYSA-N
XLogP5.63
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.56
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid (CID 67531112) is 4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid is O=C(c1cccc(C(F)(F)F)c1)c1c(NC(=O)C2CCN(C(=O)O)CC2)sc2c1ccc(=O)n2-c1ccccc1.
What is the InChIKey of 4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is HRWZNPMTGNMNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O5S/c29-28(30,31)18-6-4-5-17(15-18)23(36)22-20-9-10-21(35)34(19-7-2-1-3-8-19)26(20)40-25(22)32-24(37)16-11-13-33(14-12-16)27(38)39/h1-10,15-16H,11-14H2,(H,32,37)(H,38,39).
What are the key properties of 4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid?
4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 569.56 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67531112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).