9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate

C36H31FN6O5 — CID 86659491

About 9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate

9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate (PubChem CID 86659491) has the molecular formula C36H31FN6O5 and a molecular weight of 646.68 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 86659491
• Molecular Formula: C36H31FN6O5
• Molecular Weight: 646.68 g/mol
• Exact Mass: 646.23
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate
• SMILES: O=C(N[C@H]1C[C@@H](C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)N(C(=O)Cn2cncn2)C1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C36H31FN6O5/c37-23-9-13-26(14-10-23)48-27-15-11-24(12-16-27)40-35(45)33-17-25(18-43(33)34(44)19-42-22-38-21-39-42)41-36(46)47-20-32-30-7-3-1-5-28(30)29-6-2-4-8-31(29)32/h1-16,21-22,25,32-33H,17-20H2,(H,40,45)(H,41,46)/t25-,33-/m0/s1
• InChIKey: GUVJWIVGUIXEFK-JQJBXXCASA-N
• XLogP: 5.36
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.68
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate (CID 86659491) is 9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate is O=C(N[C@H]1C[C@@H](C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)N(C(=O)Cn2cncn2)C1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate?

The InChIKey is GUVJWIVGUIXEFK-JQJBXXCASA-N. The full InChI is InChI=1S/C36H31FN6O5/c37-23-9-13-26(14-10-23)48-27-15-11-24(12-16-27)40-35(45)33-17-25(18-43(33)34(44)19-42-22-38-21-39-42)41-36(46)47-20-32-30-7-3-1-5-28(30)29-6-2-4-8-31(29)32/h1-16,21-22,25,32-33H,17-20H2,(H,40,45)(H,41,46)/t25-,33-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate has a molecular weight of 646.68 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86659491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).