3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide

C23H15F6N3OS — CID 46103128

IUPAC3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide
SMILESO=C(NCc1cccs1)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H15F6N3OS/c24-22(25,26)16-8-15(9-17(10-16)23(27,28)29)14-3-5-18(6-4-14)32-13-30-12-20(32)21(33)31-11-19-2-1-7-34-19/h1-10,12-13H,11H2,(H,31,33)
InChIKeyJRRYMMYQENOHRI-UHFFFAOYSA-N
MW495.45 g/mol
LogP6.57
Rot. Bonds5

About 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide

3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide (PubChem CID 46103128) has the molecular formula C23H15F6N3OS and a molecular weight of 495.45 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide
PubChem CID46103128
Molecular FormulaC23H15F6N3OS
Molecular Weight495.45 g/mol
Exact Mass495.08
IUPAC Name3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide
SMILESO=C(NCc1cccs1)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H15F6N3OS/c24-22(25,26)16-8-15(9-17(10-16)23(27,28)29)14-3-5-18(6-4-14)32-13-30-12-20(32)21(33)31-11-19-2-1-7-34-19/h1-10,12-13H,11H2,(H,31,33)
InChIKeyJRRYMMYQENOHRI-UHFFFAOYSA-N
XLogP6.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide?
The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide (CID 46103128) is 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide.
What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide?
The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide is O=C(NCc1cccs1)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide?
The InChIKey is JRRYMMYQENOHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N3OS/c24-22(25,26)16-8-15(9-17(10-16)23(27,28)29)14-3-5-18(6-4-14)32-13-30-12-20(32)21(33)31-11-19-2-1-7-34-19/h1-10,12-13H,11H2,(H,31,33).
What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide?
3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide has a molecular weight of 495.45 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide is sourced from PubChem (CID 46103128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).