2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate

C25H38F2N2O5 — CID 166107463

IUPAC2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate
SMILESCCCN(C(=O)OCC(F)F)C(CCCOC(=O)NC)COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C25H38F2N2O5/c1-3-15-29(25(31)34-18-23(26)27)21(10-7-16-32-24(30)28-2)17-33-22-13-11-20(12-14-22)19-8-5-4-6-9-19/h4-6,8-9,20-23H,3,7,10-18H2,1-2H3,(H,28,30)
InChIKeyQXAMMDIIGKIZDW-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.35
Rot. Bonds13

About 2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate

2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate (PubChem CID 166107463) has the molecular formula C25H38F2N2O5 and a molecular weight of 484.58 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate.

Molecular Properties

Compound Name2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate
PubChem CID166107463
Molecular FormulaC25H38F2N2O5
Molecular Weight484.58 g/mol
Exact Mass484.27
IUPAC Name2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate
SMILESCCCN(C(=O)OCC(F)F)C(CCCOC(=O)NC)COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C25H38F2N2O5/c1-3-15-29(25(31)34-18-23(26)27)21(10-7-16-32-24(30)28-2)17-33-22-13-11-20(12-14-22)19-8-5-4-6-9-19/h4-6,8-9,20-23H,3,7,10-18H2,1-2H3,(H,28,30)
InChIKeyQXAMMDIIGKIZDW-UHFFFAOYSA-N
XLogP5.35
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 18659029
2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate
CID 18659031
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
2,2-difluoroethyl 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 18659034
[4-(4-ethoxycyclohexyl)cyclohexyl]benzene
CID 148800849
(2Z,4Z)-6-amino-2-ethyl-N-[2-(4-phenylcyclohexyl)oxyethyl]hexa-2,4-dienamide
CID 167276423
2-(4-phenylcyclohexyl)oxyethyl prop-2-enoate
CID 171717408
2-(aminomethyl)-N-(4-phenylcyclohexyl)pentanamide
CID 65225560
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
(4-phenylcyclohexyl)oxymethylbenzene
CID 11043723
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate?
The IUPAC name of 2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate (CID 166107463) is 2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate.
What is the SMILES notation for 2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate?
The canonical SMILES for 2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate is CCCN(C(=O)OCC(F)F)C(CCCOC(=O)NC)COC1CCC(c2ccccc2)CC1.
What is the InChIKey of 2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate?
The InChIKey is QXAMMDIIGKIZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F2N2O5/c1-3-15-29(25(31)34-18-23(26)27)21(10-7-16-32-24(30)28-2)17-33-22-13-11-20(12-14-22)19-8-5-4-6-9-19/h4-6,8-9,20-23H,3,7,10-18H2,1-2H3,(H,28,30).
What are the key properties of 2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate?
2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate has a molecular weight of 484.58 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl N-[5-(methylcarbamoyloxy)-1-(4-phenylcyclohexyl)oxypentan-2-yl]-N-propylcarbamate is sourced from PubChem (CID 166107463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).