1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide

C20H14ClF6N3O2 — CID 87686496

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide (PubChem CID 87686496) has the molecular formula C20H14ClF6N3O2 and a molecular weight of 477.79 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide
• PubChem CID: 87686496
• Molecular Formula: C20H14ClF6N3O2
• Molecular Weight: 477.79 g/mol
• Exact Mass: 477.07
• IUPAC Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide
• SMILES: CC(NC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C20H14ClF6N3O2/c1-11(12-4-6-14(7-5-12)32-20(25,26)27)29-18(31)16-3-2-8-30(16)17-15(21)9-13(10-28-17)19(22,23)24/h2-11H,1H3,(H,29,31)
• InChIKey: HBGOVOAQXRZSMF-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.79
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide?

The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide (CID 87686496) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide.

What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide?

The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide is CC(NC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide?

The InChIKey is HBGOVOAQXRZSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF6N3O2/c1-11(12-4-6-14(7-5-12)32-20(25,26)27)29-18(31)16-3-2-8-30(16)17-15(21)9-13(10-28-17)19(22,23)24/h2-11H,1H3,(H,29,31).

What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide?

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide has a molecular weight of 477.79 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 87686496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).