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-fluoro-N-methylbenzamide

C33H27F6N3O3 — CID 90162436

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-fluoro-N-methylbenzamide

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-fluoro-N-methylbenzamide (PubChem CID 90162436) has the molecular formula C33H27F6N3O3 and a molecular weight of 627.59 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-fluoro-N-methylbenzamide.

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-fluoro-N-methylbenzamide
• PubChem CID: 90162436
• Molecular Formula: C33H27F6N3O3
• Molecular Weight: 627.59 g/mol
• Exact Mass: 627.20
• 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-fluoro-N-methylbenzamide
• SMILES: CNC(=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/C33H27F6N3O3/c1-40-32(45)23-10-16(4-5-25(23)36)20-3-2-6-41-30(20)26(9-15-7-18(34)13-19(35)8-15)42-27(43)12-17-11-24(33(37,38)39)29-21-14-22(21)31(44)28(17)29/h2-8,10-11,13,17,21-22,26,31,44H,9,12,14H2,1H3,(H,40,45)(H,42,43)/t17?,21?,22?,26-,31?/m0/s1
• InChIKey: JPLNILDXSBFUCI-UGLKZESTSA-N
• XLogP: 5.74
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.59
LogP ≤ 5	5.74
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-fluoro-N-methylbenzamide?

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-fluoro-N-methylbenzamide (CID 90162436) 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-fluoro-N-methylbenzamide.

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-fluoro-N-methylbenzamide?

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-fluoro-N-methylbenzamide is CNC(=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-fluoro-N-methylbenzamide?

The InChIKey is JPLNILDXSBFUCI-UGLKZESTSA-N. The full InChI is InChI=1S/C33H27F6N3O3/c1-40-32(45)23-10-16(4-5-25(23)36)20-3-2-6-41-30(20)26(9-15-7-18(34)13-19(35)8-15)42-27(43)12-17-11-24(33(37,38)39)29-21-14-22(21)31(44)28(17)29/h2-8,10-11,13,17,21-22,26,31,44H,9,12,14H2,1H3,(H,40,45)(H,42,43)/t17?,21?,22?,26-,31?/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-fluoro-N-methylbenzamide?

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-fluoro-N-methylbenzamide has a molecular weight of 627.59 g/mol, XLogP of 5.74, 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-fluoro-N-methylbenzamide is sourced from PubChem (CID 90162436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).