[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate

C23H30F2N2O3 — CID 123698953

IUPAC[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
SMILESO=C(NC1CN2CCC1CC2)OC1(c2ccc(OC3CCC(F)(F)CC3)cc2)CC1
InChIInChI=1S/C23H30F2N2O3/c24-23(25)9-5-19(6-10-23)29-18-3-1-17(2-4-18)22(11-12-22)30-21(28)26-20-15-27-13-7-16(20)8-14-27/h1-4,16,19-20H,5-15H2,(H,26,28)
InChIKeyXZHOHWRIYOGYPG-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.45
Rot. Bonds5

About [1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate

[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate (PubChem CID 123698953) has the molecular formula C23H30F2N2O3 and a molecular weight of 420.50 g/mol. Its IUPAC name is [1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate.

Molecular Properties

Compound Name[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
PubChem CID123698953
Molecular FormulaC23H30F2N2O3
Molecular Weight420.50 g/mol
Exact Mass420.22
IUPAC Name[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
SMILESO=C(NC1CN2CCC1CC2)OC1(c2ccc(OC3CCC(F)(F)CC3)cc2)CC1
InChIInChI=1S/C23H30F2N2O3/c24-23(25)9-5-19(6-10-23)29-18-3-1-17(2-4-18)22(11-12-22)30-21(28)26-20-15-27-13-7-16(20)8-14-27/h1-4,16,19-20H,5-15H2,(H,26,28)
InChIKeyXZHOHWRIYOGYPG-UHFFFAOYSA-N
XLogP4.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate?
The IUPAC name of [1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate (CID 123698953) is [1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate.
What is the SMILES notation for [1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate?
The canonical SMILES for [1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate is O=C(NC1CN2CCC1CC2)OC1(c2ccc(OC3CCC(F)(F)CC3)cc2)CC1.
What is the InChIKey of [1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate?
The InChIKey is XZHOHWRIYOGYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O3/c24-23(25)9-5-19(6-10-23)29-18-3-1-17(2-4-18)22(11-12-22)30-21(28)26-20-15-27-13-7-16(20)8-14-27/h1-4,16,19-20H,5-15H2,(H,26,28).
What are the key properties of [1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate?
[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate has a molecular weight of 420.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate is sourced from PubChem (CID 123698953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).