sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride

C24H23F3N5NaO6 — CID 173280582

IUPACsodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESNC(=O)c1ccc(NC(=O)N2C[C@H]3CC(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)O)N4C(=O)[C@@H]2[C@@H]34)cc1.[H-].[Na+]
InChIInChI=1S/C24H22F3N5O6.Na.H/c25-24(26,27)10-30-6-5-12(20(30)34)7-13-8-14-9-31(18-16(14)32(21(18)35)17(13)22(36)37)23(38)29-15-3-1-11(2-4-15)19(28)33;;/h1-4,7,14,16,18H,5-6,8-10H2,(H2,28,33)(H,29,38)(H,36,37);;/q;+1;-1/b12-7+;;/t14-,16-,18+;;/m1../s1
InChIKeyYQXBPMFFHALWPU-QJECXOGZSA-N
MW557.46 g/mol
LogP-1.59
Rot. Bonds5

About sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride

sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (PubChem CID 173280582) has the molecular formula C24H23F3N5NaO6 and a molecular weight of 557.46 g/mol. Its IUPAC name is sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
PubChem CID173280582
Molecular FormulaC24H23F3N5NaO6
Molecular Weight557.46 g/mol
Exact Mass557.15
IUPAC Namesodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESNC(=O)c1ccc(NC(=O)N2C[C@H]3CC(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)O)N4C(=O)[C@@H]2[C@@H]34)cc1.[H-].[Na+]
InChIInChI=1S/C24H22F3N5O6.Na.H/c25-24(26,27)10-30-6-5-12(20(30)34)7-13-8-14-9-31(18-16(14)32(21(18)35)17(13)22(36)37)23(38)29-15-3-1-11(2-4-15)19(28)33;;/h1-4,7,14,16,18H,5-6,8-10H2,(H2,28,33)(H,29,38)(H,36,37);;/q;+1;-1/b12-7+;;/t14-,16-,18+;;/m1../s1
InChIKeyYQXBPMFFHALWPU-QJECXOGZSA-N
XLogP-1.59
TPSA153.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.46
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The IUPAC name of sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (CID 173280582) is sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.
What is the SMILES notation for sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The canonical SMILES for sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is NC(=O)c1ccc(NC(=O)N2C[C@H]3CC(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)O)N4C(=O)[C@@H]2[C@@H]34)cc1.[H-].[Na+].
What is the InChIKey of sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The InChIKey is YQXBPMFFHALWPU-QJECXOGZSA-N. The full InChI is InChI=1S/C24H22F3N5O6.Na.H/c25-24(26,27)10-30-6-5-12(20(30)34)7-13-8-14-9-31(18-16(14)32(21(18)35)17(13)22(36)37)23(38)29-15-3-1-11(2-4-15)19(28)33;;/h1-4,7,14,16,18H,5-6,8-10H2,(H2,28,33)(H,29,38)(H,36,37);;/q;+1;-1/b12-7+;;/t14-,16-,18+;;/m1../s1.
What are the key properties of sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride has a molecular weight of 557.46 g/mol, XLogP of -1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is sourced from PubChem (CID 173280582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).