5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C32H25F6N3O3 — CID 90168019

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 90168019) has the molecular formula C32H25F6N3O3 and a molecular weight of 613.56 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 90168019
• Molecular Formula: C32H25F6N3O3
• Molecular Weight: 613.56 g/mol
• Exact Mass: 613.18
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C=C(C(F)(F)F)C3=C2C(O)C2CC32)ccc1F
• InChI: InChI=1S/C32H25F6N3O3/c33-17-6-14(7-18(34)12-17)8-25(29-19(2-1-5-40-29)15-3-4-24(35)22(9-15)31(39)44)41-26(42)11-16-10-23(32(36,37)38)28-20-13-21(20)30(43)27(16)28/h1-7,9-10,12,16,20-21,25,30,43H,8,11,13H2,(H2,39,44)(H,41,42)/t16?,20?,21?,25-,30?/m0/s1
• InChIKey: HKSFHLRICNXZCS-BQGCMCJFSA-N
• XLogP: 5.48
• TPSA: 105.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 90168019) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C=C(C(F)(F)F)C3=C2C(O)C2CC32)ccc1F.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is HKSFHLRICNXZCS-BQGCMCJFSA-N. The full InChI is InChI=1S/C32H25F6N3O3/c33-17-6-14(7-18(34)12-17)8-25(29-19(2-1-5-40-29)15-3-4-24(35)22(9-15)31(39)44)41-26(42)11-16-10-23(32(36,37)38)28-20-13-21(20)30(43)27(16)28/h1-7,9-10,12,16,20-21,25,30,43H,8,11,13H2,(H2,39,44)(H,41,42)/t16?,20?,21?,25-,30?/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 613.56 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-9-(trifluoromethyl)-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 90168019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).