benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate

C37H47FN4O4 — CID 176882439

About benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate

benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate (PubChem CID 176882439) has the molecular formula C37H47FN4O4 and a molecular weight of 630.81 g/mol. Its IUPAC name is benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate
• PubChem CID: 176882439
• Molecular Formula: C37H47FN4O4
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.36
• IUPAC Name: benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate
• SMILES: CC(C)Oc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3ccccc3)CC2)CC1
• InChI: InChI=1S/C37H47FN4O4/c1-28(2)46-34-15-9-14-33(38)32(34)26-41-22-24-42(25-23-41)36(43)35(39-37(44)45-27-30-12-7-4-8-13-30)31-17-20-40(21-18-31)19-16-29-10-5-3-6-11-29/h3-15,28,31,35H,16-27H2,1-2H3,(H,39,44)/t35-/m1/s1
• InChIKey: JJMYXQPNEZHMPJ-PGUFJCEWSA-N
• XLogP: 5.51
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate?

The IUPAC name of benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate (CID 176882439) is benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate.

What is the SMILES notation for benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate?

The canonical SMILES for benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate is CC(C)Oc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3ccccc3)CC2)CC1.

What is the InChIKey of benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate?

The InChIKey is JJMYXQPNEZHMPJ-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H47FN4O4/c1-28(2)46-34-15-9-14-33(38)32(34)26-41-22-24-42(25-23-41)36(43)35(39-37(44)45-27-30-12-7-4-8-13-30)31-17-20-40(21-18-31)19-16-29-10-5-3-6-11-29/h3-15,28,31,35H,16-27H2,1-2H3,(H,39,44)/t35-/m1/s1.

What are the key properties of benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate?

benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate has a molecular weight of 630.81 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 176882439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).