5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide

C23H21ClF3NO3 — CID 19446987

About 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 19446987) has the molecular formula C23H21ClF3NO3 and a molecular weight of 451.87 g/mol. Its IUPAC name is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide
• PubChem CID: 19446987
• Molecular Formula: C23H21ClF3NO3
• Molecular Weight: 451.87 g/mol
• Exact Mass: 451.12
• IUPAC Name: 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3ccccc3C(F)(F)F)o2)c(C(C)C)cc1Cl
• InChI: InChI=1S/C23H21ClF3NO3/c1-13(2)16-11-18(24)14(3)10-21(16)30-12-15-8-9-20(31-15)22(29)28-19-7-5-4-6-17(19)23(25,26)27/h4-11,13H,12H2,1-3H3,(H,28,29)
• InChIKey: MMDPXSLPWQWRBX-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 51.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.87
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 19446987) is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3ccccc3C(F)(F)F)o2)c(C(C)C)cc1Cl.

What is the InChIKey of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide?

The InChIKey is MMDPXSLPWQWRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3NO3/c1-13(2)16-11-18(24)14(3)10-21(16)30-12-15-8-9-20(31-15)22(29)28-19-7-5-4-6-17(19)23(25,26)27/h4-11,13H,12H2,1-3H3,(H,28,29).

What are the key properties of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide?

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 451.87 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 19446987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).