5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide

C26H26ClF3N4O5 — CID 10120584

About 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide

5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 10120584) has the molecular formula C26H26ClF3N4O5 and a molecular weight of 566.96 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 10120584
• Molecular Formula: C26H26ClF3N4O5
• Molecular Weight: 566.96 g/mol
• Exact Mass: 566.15
• IUPAC Name: 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(OCC(F)(F)F)CC1)c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/C26H26ClF3N4O5/c27-17-4-5-21-16(11-17)12-22(39-21)25(37)33-20(13-18-3-1-2-8-31-18)24(36)32-14-23(35)34-9-6-19(7-10-34)38-15-26(28,29)30/h1-5,8,11-12,19-20H,6-7,9-10,13-15H2,(H,32,36)(H,33,37)/t20-/m0/s1
• InChIKey: BKZACVIJPWSCQP-FQEVSTJZSA-N
• XLogP: 3.51
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.96
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide (CID 10120584) is 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide is O=C(N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(OCC(F)(F)F)CC1)c1cc2cc(Cl)ccc2o1.

What is the InChIKey of 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is BKZACVIJPWSCQP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26ClF3N4O5/c27-17-4-5-21-16(11-17)12-22(39-21)25(37)33-20(13-18-3-1-2-8-31-18)24(36)32-14-23(35)34-9-6-19(7-10-34)38-15-26(28,29)30/h1-5,8,11-12,19-20H,6-7,9-10,13-15H2,(H,32,36)(H,33,37)/t20-/m0/s1.

What are the key properties of 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?

5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 566.96 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-(2,2,2-trifluoroethoxy)piperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10120584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).