(1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid

C24H22F3N5O6 — CID 70215922

IUPAC(1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid
SMILESNC(=O)c1ccc(NC(=O)N2CCC3C(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)O)N4C(=O)[C@@H]2[C@@H]34)cc1
InChIInChI=1S/C24H22F3N5O6/c25-24(26,27)10-30-7-5-12(20(30)34)9-15-14-6-8-31(18-16(14)32(21(18)35)17(15)22(36)37)23(38)29-13-3-1-11(2-4-13)19(28)33/h1-4,9,14,16,18H,5-8,10H2,(H2,28,33)(H,29,38)(H,36,37)/b12-9+/t14?,16-,18+/m1/s1
InChIKeyNPCWOHOYOPUNIB-UOABTTQHSA-N
MW533.46 g/mol
LogP1.29
Rot. Bonds5

About (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid

(1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid (PubChem CID 70215922) has the molecular formula C24H22F3N5O6 and a molecular weight of 533.46 g/mol. Its IUPAC name is (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid
PubChem CID70215922
Molecular FormulaC24H22F3N5O6
Molecular Weight533.46 g/mol
Exact Mass533.15
IUPAC Name(1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid
SMILESNC(=O)c1ccc(NC(=O)N2CCC3C(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)O)N4C(=O)[C@@H]2[C@@H]34)cc1
InChIInChI=1S/C24H22F3N5O6/c25-24(26,27)10-30-7-5-12(20(30)34)9-15-14-6-8-31(18-16(14)32(21(18)35)17(15)22(36)37)23(38)29-13-3-1-11(2-4-13)19(28)33/h1-4,9,14,16,18H,5-8,10H2,(H2,28,33)(H,29,38)(H,36,37)/b12-9+/t14?,16-,18+/m1/s1
InChIKeyNPCWOHOYOPUNIB-UOABTTQHSA-N
XLogP1.29
TPSA153.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid?
The IUPAC name of (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid (CID 70215922) is (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid.
What is the SMILES notation for (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid?
The canonical SMILES for (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid is NC(=O)c1ccc(NC(=O)N2CCC3C(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)O)N4C(=O)[C@@H]2[C@@H]34)cc1.
What is the InChIKey of (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid?
The InChIKey is NPCWOHOYOPUNIB-UOABTTQHSA-N. The full InChI is InChI=1S/C24H22F3N5O6/c25-24(26,27)10-30-7-5-12(20(30)34)9-15-14-6-8-31(18-16(14)32(21(18)35)17(15)22(36)37)23(38)29-13-3-1-11(2-4-13)19(28)33/h1-4,9,14,16,18H,5-8,10H2,(H2,28,33)(H,29,38)(H,36,37)/b12-9+/t14?,16-,18+/m1/s1.
What are the key properties of (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid?
(1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid has a molecular weight of 533.46 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid is sourced from PubChem (CID 70215922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).