methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate

C27H43FN4O5 — CID 68713262

About methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate

methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate (PubChem CID 68713262) has the molecular formula C27H43FN4O5 and a molecular weight of 522.66 g/mol. Its IUPAC name is methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
• PubChem CID: 68713262
• Molecular Formula: C27H43FN4O5
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.32
• IUPAC Name: methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
• SMILES: CNCC(NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1)C(O)C1CCCCC1
• InChI: InChI=1S/C27H43FN4O5/c1-29-17-23(24(33)19-8-4-3-5-9-19)31-26(34)32-14-7-11-21(18-32)25(20-10-6-12-22(28)16-20)37-15-13-30-27(35)36-2/h6,10,12,16,19,21,23-25,29,33H,3-5,7-9,11,13-15,17-18H2,1-2H3,(H,30,35)(H,31,34)/t21-,23?,24?,25+/m1/s1
• InChIKey: VBDDFAVKWNGQOP-WJUOEICESA-N
• XLogP: 3.19
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate (CID 68713262) is methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate is CNCC(NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1)C(O)C1CCCCC1.

What is the InChIKey of methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate?

The InChIKey is VBDDFAVKWNGQOP-WJUOEICESA-N. The full InChI is InChI=1S/C27H43FN4O5/c1-29-17-23(24(33)19-8-4-3-5-9-19)31-26(34)32-14-7-11-21(18-32)25(20-10-6-12-22(28)16-20)37-15-13-30-27(35)36-2/h6,10,12,16,19,21,23-25,29,33H,3-5,7-9,11,13-15,17-18H2,1-2H3,(H,30,35)(H,31,34)/t21-,23?,24?,25+/m1/s1.

What are the key properties of methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate?

methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate has a molecular weight of 522.66 g/mol, XLogP of 3.19, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate is sourced from PubChem (CID 68713262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).