(1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C25H18F3N3O3S2 — CID 98152001

About (1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 98152001) has the molecular formula C25H18F3N3O3S2 and a molecular weight of 529.57 g/mol. Its IUPAC name is (1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 98152001
• Molecular Formula: C25H18F3N3O3S2
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.07
• IUPAC Name: (1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: O=C1[C@H]2[C@@H]3C[C@H]([C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1)[C@H]1[C@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31
• InChI: InChI=1S/C25H18F3N3O3S2/c26-25(27,28)11-4-1-5-12(7-11)31-22(32)17-13-8-14(18(17)23(31)33)19-16(13)15(10-3-2-6-29-9-10)20-21(35-19)30-24(34)36-20/h1-7,9,13-19H,8H2,(H,30,34)/t13-,14-,15-,16-,17-,18-,19+/m0/s1
• InChIKey: VEJCLUFPDMSGFZ-ACJJDMNUSA-N
• XLogP: 4.53
• TPSA: 83.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 98152001) is (1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1[C@H]2[C@@H]3C[C@H]([C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1)[C@H]1[C@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31.

What is the InChIKey of (1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is VEJCLUFPDMSGFZ-ACJJDMNUSA-N. The full InChI is InChI=1S/C25H18F3N3O3S2/c26-25(27,28)11-4-1-5-12(7-11)31-22(32)17-13-8-14(18(17)23(31)33)19-16(13)15(10-3-2-6-29-9-10)20-21(35-19)30-24(34)36-20/h1-7,9,13-19H,8H2,(H,30,34)/t13-,14-,15-,16-,17-,18-,19+/m0/s1.

What are the key properties of (1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 529.57 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 98152001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).