2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide

C26H18F7N5O3 — CID 164740627

About 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide

2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide (PubChem CID 164740627) has the molecular formula C26H18F7N5O3 and a molecular weight of 581.45 g/mol. Its IUPAC name is 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide.

Molecular Properties

• Compound Name: 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide
• PubChem CID: 164740627
• Molecular Formula: C26H18F7N5O3
• Molecular Weight: 581.45 g/mol
• Exact Mass: 581.13
• IUPAC Name: 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide
• SMILES: NC(=O)c1ccccc1C[C@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(n1ccnn1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C26H18F7N5O3/c27-16-7-5-14(6-8-16)20-21-18(23(13-41-21,25(28,29)30)38-10-9-35-37-38)11-19(36-20)24(40,26(31,32)33)12-15-3-1-2-4-17(15)22(34)39/h1-11,40H,12-13H2,(H2,34,39)/t23-,24-/m0/s1
• InChIKey: QYLDJLFSLZTUKL-ZEQRLZLVSA-N
• XLogP: 4.27
• TPSA: 116.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.45
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide?

The IUPAC name of 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide (CID 164740627) is 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide.

What is the SMILES notation for 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide?

The canonical SMILES for 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide is NC(=O)c1ccccc1C[C@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(n1ccnn1)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide?

The InChIKey is QYLDJLFSLZTUKL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H18F7N5O3/c27-16-7-5-14(6-8-16)20-21-18(23(13-41-21,25(28,29)30)38-10-9-35-37-38)11-19(36-20)24(40,26(31,32)33)12-15-3-1-2-4-17(15)22(34)39/h1-11,40H,12-13H2,(H2,34,39)/t23-,24-/m0/s1.

What are the key properties of 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide?

2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide has a molecular weight of 581.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(triazol-1-yl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 164740627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).