(1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C25H30F3N3O5S — CID 163643696

IUPAC(1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESO=C1N[C@]2(C(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]2/C=C\CCCCCCC(=O)N2CCC[C@@H]12
InChIInChI=1S/C25H30F3N3O5S/c26-25(27,28)17-10-7-11-19(15-17)37(35,36)30-23(34)24-16-18(24)9-5-3-1-2-4-6-13-21(32)31-14-8-12-20(31)22(33)29-24/h5,7,9-11,15,18,20H,1-4,6,8,12-14,16H2,(H,29,33)(H,30,34)/b9-5-/t18-,20+,24-/m1/s1
InChIKeyIGLIEQGPDAEIPS-CKKWBXSFSA-N
MW541.59 g/mol
LogP3.29
Rot. Bonds3

About (1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 163643696) has the molecular formula C25H30F3N3O5S and a molecular weight of 541.59 g/mol. Its IUPAC name is (1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID163643696
Molecular FormulaC25H30F3N3O5S
Molecular Weight541.59 g/mol
Exact Mass541.19
IUPAC Name(1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESO=C1N[C@]2(C(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]2/C=C\CCCCCCC(=O)N2CCC[C@@H]12
InChIInChI=1S/C25H30F3N3O5S/c26-25(27,28)17-10-7-11-19(15-17)37(35,36)30-23(34)24-16-18(24)9-5-3-1-2-4-6-13-21(32)31-14-8-12-20(31)22(33)29-24/h5,7,9-11,15,18,20H,1-4,6,8,12-14,16H2,(H,29,33)(H,30,34)/b9-5-/t18-,20+,24-/m1/s1
InChIKeyIGLIEQGPDAEIPS-CKKWBXSFSA-N
XLogP3.29
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 163643696) is (1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1N[C@]2(C(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]2/C=C\CCCCCCC(=O)N2CCC[C@@H]12.
What is the InChIKey of (1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is IGLIEQGPDAEIPS-CKKWBXSFSA-N. The full InChI is InChI=1S/C25H30F3N3O5S/c26-25(27,28)17-10-7-11-19(15-17)37(35,36)30-23(34)24-16-18(24)9-5-3-1-2-4-6-13-21(32)31-14-8-12-20(31)22(33)29-24/h5,7,9-11,15,18,20H,1-4,6,8,12-14,16H2,(H,29,33)(H,30,34)/b9-5-/t18-,20+,24-/m1/s1.
What are the key properties of (1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 163643696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).