1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea

C21H31F3N4O4S — CID 66939986

IUPAC1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCCS(=O)(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C21H31F3N4O4S/c1-32-6-4-26-21(29)27-5-7-33(30,31)28-15-2-3-16(28)9-14(8-15)20(25)11-13-10-18(23)19(24)12-17(13)22/h10,12,14-16,20H,2-9,11,25H2,1H3,(H2,26,27,29)/t14?,15?,16?,20-/m1/s1
InChIKeyUIWQYGDFNPDHMF-KOXXJLNZSA-N
MW492.56 g/mol
LogP1.49
Rot. Bonds10

About 1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea

1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea (PubChem CID 66939986) has the molecular formula C21H31F3N4O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is 1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea
PubChem CID66939986
Molecular FormulaC21H31F3N4O4S
Molecular Weight492.56 g/mol
Exact Mass492.20
IUPAC Name1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCCS(=O)(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C21H31F3N4O4S/c1-32-6-4-26-21(29)27-5-7-33(30,31)28-15-2-3-16(28)9-14(8-15)20(25)11-13-10-18(23)19(24)12-17(13)22/h10,12,14-16,20H,2-9,11,25H2,1H3,(H2,26,27,29)/t14?,15?,16?,20-/m1/s1
InChIKeyUIWQYGDFNPDHMF-KOXXJLNZSA-N
XLogP1.49
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea (CID 66939986) is 1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NCCS(=O)(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.
What is the InChIKey of 1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea?
The InChIKey is UIWQYGDFNPDHMF-KOXXJLNZSA-N. The full InChI is InChI=1S/C21H31F3N4O4S/c1-32-6-4-26-21(29)27-5-7-33(30,31)28-15-2-3-16(28)9-14(8-15)20(25)11-13-10-18(23)19(24)12-17(13)22/h10,12,14-16,20H,2-9,11,25H2,1H3,(H2,26,27,29)/t14?,15?,16?,20-/m1/s1.
What are the key properties of 1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea?
1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea has a molecular weight of 492.56 g/mol, XLogP of 1.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 66939986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).