tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate

C28H50F2N4O4 — CID 163765369

About tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate (PubChem CID 163765369) has the molecular formula C28H50F2N4O4 and a molecular weight of 544.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 163765369
• Molecular Formula: C28H50F2N4O4
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.38
• IUPAC Name: tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate
• SMILES: CCOCC1(COCC)CCC(c2c(CNCCN(C)C(=O)OC(C)(C)C)nn(CCF)c2CCF)CC1
• InChI: InChI=1S/C28H50F2N4O4/c1-7-36-20-28(21-37-8-2)12-9-22(10-13-28)25-23(32-34(17-15-30)24(25)11-14-29)19-31-16-18-33(6)26(35)38-27(3,4)5/h22,31H,7-21H2,1-6H3
• InChIKey: MBUUHMJDHWZKIC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate (CID 163765369) is tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate is CCOCC1(COCC)CCC(c2c(CNCCN(C)C(=O)OC(C)(C)C)nn(CCF)c2CCF)CC1.

What is the InChIKey of tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate?

The InChIKey is MBUUHMJDHWZKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50F2N4O4/c1-7-36-20-28(21-37-8-2)12-9-22(10-13-28)25-23(32-34(17-15-30)24(25)11-14-29)19-31-16-18-33(6)26(35)38-27(3,4)5/h22,31H,7-21H2,1-6H3.

What are the key properties of tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate has a molecular weight of 544.73 g/mol, XLogP of 5.04, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[4,4-bis(ethoxymethyl)cyclohexyl]-1,5-bis(2-fluoroethyl)pyrazol-3-yl]methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 163765369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).