benzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate

C23H30F2N2O3 — CID 23150566

IUPACbenzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESO=C(NC12CCC(C(=O)NC3CCC(F)(F)CC3)(CC1)CC2)OCc1ccccc1
InChIInChI=1S/C23H30F2N2O3/c24-23(25)8-6-18(7-9-23)26-19(28)21-10-13-22(14-11-21,15-12-21)27-20(29)30-16-17-4-2-1-3-5-17/h1-5,18H,6-16H2,(H,26,28)(H,27,29)
InChIKeyHTZYRCPMZCJIAV-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.70
Rot. Bonds5

About benzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate

benzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 23150566) has the molecular formula C23H30F2N2O3 and a molecular weight of 420.50 g/mol. Its IUPAC name is benzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID23150566
Molecular FormulaC23H30F2N2O3
Molecular Weight420.50 g/mol
Exact Mass420.22
IUPAC Namebenzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESO=C(NC12CCC(C(=O)NC3CCC(F)(F)CC3)(CC1)CC2)OCc1ccccc1
InChIInChI=1S/C23H30F2N2O3/c24-23(25)8-6-18(7-9-23)26-19(28)21-10-13-22(14-11-21,15-12-21)27-20(29)30-16-17-4-2-1-3-5-17/h1-5,18H,6-16H2,(H,26,28)(H,27,29)
InChIKeyHTZYRCPMZCJIAV-UHFFFAOYSA-N
XLogP4.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of benzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 23150566) is benzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for benzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate is O=C(NC12CCC(C(=O)NC3CCC(F)(F)CC3)(CC1)CC2)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is HTZYRCPMZCJIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O3/c24-23(25)8-6-18(7-9-23)26-19(28)21-10-13-22(14-11-21,15-12-21)27-20(29)30-16-17-4-2-1-3-5-17/h1-5,18H,6-16H2,(H,26,28)(H,27,29).
What are the key properties of benzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?
benzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 420.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(4,4-difluorocyclohexyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 23150566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).