sodium (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-carboxylate

C24H21F3N5NaO6 — CID 59952964

IUPACsodium (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-carboxylate
SMILESNC(=O)c1ccc(NC(=O)N2CC3CC(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)[O-])N4C(=O)C2[C@@H]34)cc1.[Na+]
InChIInChI=1S/C24H22F3N5O6.Na/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/p-1/b12-7+;/t14?,16-,18?;/m1./s1
InChIKeyZSEVDSIXAOEDTA-NKAOGVEOSA-M
MW555.45 g/mol
LogP-3.04
Rot. Bonds5

About sodium (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-carboxylate

sodium (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-carboxylate (PubChem CID 59952964) has the molecular formula C24H21F3N5NaO6 and a molecular weight of 555.45 g/mol. Its IUPAC name is sodium (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-carboxylate.

Molecular Properties

Compound Namesodium (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-carboxylate
PubChem CID59952964
Molecular FormulaC24H21F3N5NaO6
Molecular Weight555.45 g/mol
Exact Mass555.13
IUPAC Namesodium (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-carboxylate
SMILESNC(=O)c1ccc(NC(=O)N2CC3CC(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)[O-])N4C(=O)C2[C@@H]34)cc1.[Na+]
InChIInChI=1S/C24H22F3N5O6.Na/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/p-1/b12-7+;/t14?,16-,18?;/m1./s1
InChIKeyZSEVDSIXAOEDTA-NKAOGVEOSA-M
XLogP-3.04
TPSA156.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 5-3.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (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-carboxylate?
The IUPAC name of sodium (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-carboxylate (CID 59952964) is sodium (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-carboxylate.
What is the SMILES notation for sodium (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-carboxylate?
The canonical SMILES for sodium (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-carboxylate is NC(=O)c1ccc(NC(=O)N2CC3CC(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)[O-])N4C(=O)C2[C@@H]34)cc1.[Na+].
What is the InChIKey of sodium (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-carboxylate?
The InChIKey is ZSEVDSIXAOEDTA-NKAOGVEOSA-M. The full InChI is InChI=1S/C24H22F3N5O6.Na/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/p-1/b12-7+;/t14?,16-,18?;/m1./s1.
What are the key properties of sodium (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-carboxylate?
sodium (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-carboxylate has a molecular weight of 555.45 g/mol, XLogP of -3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (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-carboxylate is sourced from PubChem (CID 59952964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).