N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide

C21H28F3N3O3S — CID 24799185

IUPACN-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)C1CC1
InChIInChI=1S/C21H28F3N3O3S/c22-17-11-19(24)18(23)9-12(17)10-20(25)13-7-14-1-2-15(8-13)27(14)21(28)5-6-26-31(29,30)16-3-4-16/h9,11,13-16,20,26H,1-8,10,25H2/t13?,14?,15?,20-/m1/s1
InChIKeyTYHBFZPTMHTMIN-FMWHZOFXSA-N
MW459.53 g/mol
LogP2.22
Rot. Bonds8

About N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide

N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide (PubChem CID 24799185) has the molecular formula C21H28F3N3O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide
PubChem CID24799185
Molecular FormulaC21H28F3N3O3S
Molecular Weight459.53 g/mol
Exact Mass459.18
IUPAC NameN-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)C1CC1
InChIInChI=1S/C21H28F3N3O3S/c22-17-11-19(24)18(23)9-12(17)10-20(25)13-7-14-1-2-15(8-13)27(14)21(28)5-6-26-31(29,30)16-3-4-16/h9,11,13-16,20,26H,1-8,10,25H2/t13?,14?,15?,20-/m1/s1
InChIKeyTYHBFZPTMHTMIN-FMWHZOFXSA-N
XLogP2.22
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.22
H-Bond Donors ≤ 52
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 N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide (CID 24799185) is N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide is N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)C1CC1.
What is the InChIKey of N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide?
The InChIKey is TYHBFZPTMHTMIN-FMWHZOFXSA-N. The full InChI is InChI=1S/C21H28F3N3O3S/c22-17-11-19(24)18(23)9-12(17)10-20(25)13-7-14-1-2-15(8-13)27(14)21(28)5-6-26-31(29,30)16-3-4-16/h9,11,13-16,20,26H,1-8,10,25H2/t13?,14?,15?,20-/m1/s1.
What are the key properties of N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide?
N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide has a molecular weight of 459.53 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]cyclopropanesulfonamide is sourced from PubChem (CID 24799185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).