4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide

C22H19ClF5N3O3 — CID 169222061

About 4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide

4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide (PubChem CID 169222061) has the molecular formula C22H19ClF5N3O3 and a molecular weight of 503.86 g/mol. Its IUPAC name is 4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
• PubChem CID: 169222061
• Molecular Formula: C22H19ClF5N3O3
• Molecular Weight: 503.86 g/mol
• Exact Mass: 503.10
• IUPAC Name: 4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
• SMILES: Cc1oc2ccc(OCc3cccnc3C(F)(F)F)c(Cl)c2c1C(=O)NC1CCNCC1(F)F
• InChI: InChI=1S/C22H19ClF5N3O3/c1-11-16(20(32)31-15-6-8-29-10-21(15,24)25)17-13(34-11)4-5-14(18(17)23)33-9-12-3-2-7-30-19(12)22(26,27)28/h2-5,7,15,29H,6,8-10H2,1H3,(H,31,32)
• InChIKey: VQZDKIWSRPUAMN-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.86
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?

The IUPAC name of 4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide (CID 169222061) is 4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?

The canonical SMILES for 4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3cccnc3C(F)(F)F)c(Cl)c2c1C(=O)NC1CCNCC1(F)F.

What is the InChIKey of 4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?

The InChIKey is VQZDKIWSRPUAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF5N3O3/c1-11-16(20(32)31-15-6-8-29-10-21(15,24)25)17-13(34-11)4-5-14(18(17)23)33-9-12-3-2-7-30-19(12)22(26,27)28/h2-5,7,15,29H,6,8-10H2,1H3,(H,31,32).

What are the key properties of 4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?

4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 503.86 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 169222061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).