N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide

C25H20F3N3O2S — CID 162639578

IUPACN-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1cccc(CCNC(=O)c2cc3ccncc3s2)c1
InChIInChI=1S/C25H20F3N3O2S/c26-25(27,28)20-7-2-1-5-19(20)14-31-23(32)18-6-3-4-16(12-18)8-11-30-24(33)21-13-17-9-10-29-15-22(17)34-21/h1-7,9-10,12-13,15H,8,11,14H2,(H,30,33)(H,31,32)
InChIKeyIKORMTWJSPVZLH-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.22
Rot. Bonds7

About N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide

N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 162639578) has the molecular formula C25H20F3N3O2S and a molecular weight of 483.52 g/mol. Its IUPAC name is N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide
PubChem CID162639578
Molecular FormulaC25H20F3N3O2S
Molecular Weight483.52 g/mol
Exact Mass483.12
IUPAC NameN-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1cccc(CCNC(=O)c2cc3ccncc3s2)c1
InChIInChI=1S/C25H20F3N3O2S/c26-25(27,28)20-7-2-1-5-19(20)14-31-23(32)18-6-3-4-16(12-18)8-11-30-24(33)21-13-17-9-10-29-15-22(17)34-21/h1-7,9-10,12-13,15H,8,11,14H2,(H,30,33)(H,31,32)
InChIKeyIKORMTWJSPVZLH-UHFFFAOYSA-N
XLogP5.22
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide (CID 162639578) is N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1cccc(CCNC(=O)c2cc3ccncc3s2)c1.
What is the InChIKey of N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is IKORMTWJSPVZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2S/c26-25(27,28)20-7-2-1-5-19(20)14-31-23(32)18-6-3-4-16(12-18)8-11-30-24(33)21-13-17-9-10-29-15-22(17)34-21/h1-7,9-10,12-13,15H,8,11,14H2,(H,30,33)(H,31,32).
What are the key properties of N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide?
N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 162639578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).