(1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C29H24ClF4N3O3 — CID 66937623

About (1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 66937623) has the molecular formula C29H24ClF4N3O3 and a molecular weight of 573.97 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 66937623
• Molecular Formula: C29H24ClF4N3O3
• Molecular Weight: 573.97 g/mol
• Exact Mass: 573.14
• IUPAC Name: (1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: O=C(N[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C29H24ClF4N3O3/c30-21-8-9-23(35-15-21)28(14-16-4-2-1-3-5-16,19-11-20(29(32,33)34)13-22(31)12-19)37-27(40)36-25-18-7-6-17(10-18)24(25)26(38)39/h1-9,11-13,15,17-18,24-25H,10,14H2,(H,38,39)(H2,36,37,40)/t17-,18+,24-,25+,28+/m1/s1
• InChIKey: MDLOSQFWTYJRGZ-DXTKWFPFSA-N
• XLogP: 5.95
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.97
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 66937623) is (1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(N[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of (1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is MDLOSQFWTYJRGZ-DXTKWFPFSA-N. The full InChI is InChI=1S/C29H24ClF4N3O3/c30-21-8-9-23(35-15-21)28(14-16-4-2-1-3-5-16,19-11-20(29(32,33)34)13-22(31)12-19)37-27(40)36-25-18-7-6-17(10-18)24(25)26(38)39/h1-9,11-13,15,17-18,24-25H,10,14H2,(H,38,39)(H2,36,37,40)/t17-,18+,24-,25+,28+/m1/s1.

What are the key properties of (1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 573.97 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 66937623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).