[[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate

C45H47F4N5O6 — CID 176589846

About [[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate

[[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate (PubChem CID 176589846) has the molecular formula C45H47F4N5O6 and a molecular weight of 829.89 g/mol. Its IUPAC name is [[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate
• PubChem CID: 176589846
• Molecular Formula: C45H47F4N5O6
• Molecular Weight: 829.89 g/mol
• Exact Mass: 829.35
• IUPAC Name: [[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate
• SMILES: COc1ncc(C2=NOC3CC(C(OC(=O)Nc4ccccc4)C4CC4)CC23)cc1C(=O)N[C@@H]1C2CCC(/C2=C/C2CCCC2)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C45H47F4N5O6/c1-58-43-33(19-26(22-50-43)38-32-18-25(20-36(32)60-54-38)40(24-11-12-24)59-44(57)52-27-9-3-2-4-10-27)41(55)53-39-30-15-14-29(31(30)17-23-7-5-6-8-23)37(39)42(56)51-28-13-16-35(46)34(21-28)45(47,48)49/h2-4,9-10,13,16-17,19,21-25,29-30,32,36-37,39-40H,5-8,11-12,14-15,18,20H2,1H3,(H,51,56)(H,52,57)(H,53,55)/b31-17-/t25?,29?,30?,32?,36?,37-,39+,40?/m0/s1
• InChIKey: AJYWREBXYBGHKH-AUHQLICNSA-N
• XLogP: 8.91
• TPSA: 140.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.89
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate?

The IUPAC name of [[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate (CID 176589846) is [[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate.

What is the SMILES notation for [[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate?

The canonical SMILES for [[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate is COc1ncc(C2=NOC3CC(C(OC(=O)Nc4ccccc4)C4CC4)CC23)cc1C(=O)N[C@@H]1C2CCC(/C2=C/C2CCCC2)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of [[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate?

The InChIKey is AJYWREBXYBGHKH-AUHQLICNSA-N. The full InChI is InChI=1S/C45H47F4N5O6/c1-58-43-33(19-26(22-50-43)38-32-18-25(20-36(32)60-54-38)40(24-11-12-24)59-44(57)52-27-9-3-2-4-10-27)41(55)53-39-30-15-14-29(31(30)17-23-7-5-6-8-23)37(39)42(56)51-28-13-16-35(46)34(21-28)45(47,48)49/h2-4,9-10,13,16-17,19,21-25,29-30,32,36-37,39-40H,5-8,11-12,14-15,18,20H2,1H3,(H,51,56)(H,52,57)(H,53,55)/b31-17-/t25?,29?,30?,32?,36?,37-,39+,40?/m0/s1.

What are the key properties of [[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate?

[[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate has a molecular weight of 829.89 g/mol, XLogP of 8.91, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate is sourced from PubChem (CID 176589846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).