8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate

C20H21F3N2O2S — CID 69443258

IUPAC8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(OCC1CC2CCC(C1)N2)N(Cc1cc(F)c(F)cc1F)c1ccsc1
InChIInChI=1S/C20H21F3N2O2S/c21-17-8-19(23)18(22)7-13(17)9-25(16-3-4-28-11-16)20(26)27-10-12-5-14-1-2-15(6-12)24-14/h3-4,7-8,11-12,14-15,24H,1-2,5-6,9-10H2
InChIKeyIOGLBAPYOHYWET-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.84
Rot. Bonds5

About 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate

8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate (PubChem CID 69443258) has the molecular formula C20H21F3N2O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate
PubChem CID69443258
Molecular FormulaC20H21F3N2O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC Name8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(OCC1CC2CCC(C1)N2)N(Cc1cc(F)c(F)cc1F)c1ccsc1
InChIInChI=1S/C20H21F3N2O2S/c21-17-8-19(23)18(22)7-13(17)9-25(16-3-4-28-11-16)20(26)27-10-12-5-14-1-2-15(6-12)24-14/h3-4,7-8,11-12,14-15,24H,1-2,5-6,9-10H2
InChIKeyIOGLBAPYOHYWET-UHFFFAOYSA-N
XLogP4.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The IUPAC name of 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate (CID 69443258) is 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate.
What is the SMILES notation for 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The canonical SMILES for 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate is O=C(OCC1CC2CCC(C1)N2)N(Cc1cc(F)c(F)cc1F)c1ccsc1.
What is the InChIKey of 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The InChIKey is IOGLBAPYOHYWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2S/c21-17-8-19(23)18(22)7-13(17)9-25(16-3-4-28-11-16)20(26)27-10-12-5-14-1-2-15(6-12)24-14/h3-4,7-8,11-12,14-15,24H,1-2,5-6,9-10H2.
What are the key properties of 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate has a molecular weight of 410.46 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-3-yl-N-[(2,4,5-trifluorophenyl)methyl]carbamate is sourced from PubChem (CID 69443258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).