N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide

C22H18ClF3N2O4S — CID 60583690

About N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide

N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 60583690) has the molecular formula C22H18ClF3N2O4S and a molecular weight of 498.91 g/mol. Its IUPAC name is N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide
• PubChem CID: 60583690
• Molecular Formula: C22H18ClF3N2O4S
• Molecular Weight: 498.91 g/mol
• Exact Mass: 498.06
• IUPAC Name: N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide
• SMILES: O=C(NCC(O)COc1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1
• InChI: InChI=1S/C22H18ClF3N2O4S/c23-17-8-3-13(10-18(17)28-21(31)19-2-1-9-33-19)20(30)27-11-15(29)12-32-16-6-4-14(5-7-16)22(24,25)26/h1-10,15,29H,11-12H2,(H,27,30)(H,28,31)
• InChIKey: CYBKDCODMBZDDP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.91
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide (CID 60583690) is N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide is O=C(NCC(O)COc1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1.

What is the InChIKey of N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide?

The InChIKey is CYBKDCODMBZDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O4S/c23-17-8-3-13(10-18(17)28-21(31)19-2-1-9-33-19)20(30)27-11-15(29)12-32-16-6-4-14(5-7-16)22(24,25)26/h1-10,15,29H,11-12H2,(H,27,30)(H,28,31).

What are the key properties of N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide?

N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 498.91 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 60583690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).