[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate

C40H41F2N3O2 — CID 146216533

About [3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate

[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate (PubChem CID 146216533) has the molecular formula C40H41F2N3O2 and a molecular weight of 633.78 g/mol. Its IUPAC name is [3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate.

Molecular Properties

• Compound Name: [3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate
• PubChem CID: 146216533
• Molecular Formula: C40H41F2N3O2
• Molecular Weight: 633.78 g/mol
• Exact Mass: 633.32
• IUPAC Name: [3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate
• SMILES: CC(C)(C)[C@@H](NC(CCOC(N)=O)CC1c2ccccc2-c2ccccc21)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1
• InChI: InChI=1S/C40H41F2N3O2/c1-40(2,3)38(37-21-27(34-22-28(41)17-18-36(34)42)25-45(37)24-26-11-5-4-6-12-26)44-29(19-20-47-39(43)46)23-35-32-15-9-7-13-30(32)31-14-8-10-16-33(31)35/h4-18,21-22,25,29,35,38,44H,19-20,23-24H2,1-3H3,(H2,43,46)/t29?,38-/m0/s1
• InChIKey: MYTFZJOHSYNUGZ-JRSKRTLYSA-N
• XLogP: 9.22
• TPSA: 69.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.78
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate?

The IUPAC name of [3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate (CID 146216533) is [3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate.

What is the SMILES notation for [3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate?

The canonical SMILES for [3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate is CC(C)(C)[C@@H](NC(CCOC(N)=O)CC1c2ccccc2-c2ccccc21)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.

What is the InChIKey of [3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate?

The InChIKey is MYTFZJOHSYNUGZ-JRSKRTLYSA-N. The full InChI is InChI=1S/C40H41F2N3O2/c1-40(2,3)38(37-21-27(34-22-28(41)17-18-36(34)42)25-45(37)24-26-11-5-4-6-12-26)44-29(19-20-47-39(43)46)23-35-32-15-9-7-13-30(32)31-14-8-10-16-33(31)35/h4-18,21-22,25,29,35,38,44H,19-20,23-24H2,1-3H3,(H2,43,46)/t29?,38-/m0/s1.

What are the key properties of [3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate?

[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate has a molecular weight of 633.78 g/mol, XLogP of 9.22, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate is sourced from PubChem (CID 146216533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).