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

C27H41ClF2N4O4 — CID 68716725

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

methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 68716725) has the molecular formula C27H41ClF2N4O4 and a molecular weight of 559.10 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 68716725
• Molecular Formula: C27H41ClF2N4O4
• Molecular Weight: 559.10 g/mol
• Exact Mass: 558.28
• IUPAC Name: methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• SMILES: CNCC(CC1(F)CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2F)C1
• InChI: InChI=1S/C27H41ClF2N4O4/c1-31-17-20(16-27(30)11-4-3-5-12-27)33-25(35)34-14-7-8-19(18-34)24(38-15-13-32-26(36)37-2)21-9-6-10-22(28)23(21)29/h6,9-10,19-20,24,31H,3-5,7-8,11-18H2,1-2H3,(H,32,36)(H,33,35)/t19-,20?,24-/m1/s1
• InChIKey: GDTOYAMNNDAUDO-XARDSYGASA-N
• XLogP: 4.96
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.10
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 68716725) is methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CNCC(CC1(F)CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2F)C1.

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

The InChIKey is GDTOYAMNNDAUDO-XARDSYGASA-N. The full InChI is InChI=1S/C27H41ClF2N4O4/c1-31-17-20(16-27(30)11-4-3-5-12-27)33-25(35)34-14-7-8-19(18-34)24(38-15-13-32-26(36)37-2)21-9-6-10-22(28)23(21)29/h6,9-10,19-20,24,31H,3-5,7-8,11-18H2,1-2H3,(H,32,36)(H,33,35)/t19-,20?,24-/m1/s1.

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

methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 559.10 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 68716725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).