N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid

C28H38F3N3O8S — CID 66940007

IUPACN-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid
SMILESCN(CCS(=O)(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2)C(=O)C1CCOCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H34F3N3O4S.C4H4O4/c1-29(24(31)15-4-7-34-8-5-15)6-9-35(32,33)30-18-2-3-19(30)11-17(10-18)23(28)13-16-12-21(26)22(27)14-20(16)25;5-3(6)1-2-4(7)8/h12,14-15,17-19,23H,2-11,13,28H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17?,18?,19?,23-;/m1./s1
InChIKeyAOPXOLBRPNKLSE-HSGACVMWSA-N
MW633.69 g/mol
LogP2.14
Rot. Bonds10

About N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid

N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid (PubChem CID 66940007) has the molecular formula C28H38F3N3O8S and a molecular weight of 633.69 g/mol. Its IUPAC name is N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid
PubChem CID66940007
Molecular FormulaC28H38F3N3O8S
Molecular Weight633.69 g/mol
Exact Mass633.23
IUPAC NameN-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid
SMILESCN(CCS(=O)(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2)C(=O)C1CCOCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H34F3N3O4S.C4H4O4/c1-29(24(31)15-4-7-34-8-5-15)6-9-35(32,33)30-18-2-3-19(30)11-17(10-18)23(28)13-16-12-21(26)22(27)14-20(16)25;5-3(6)1-2-4(7)8/h12,14-15,17-19,23H,2-11,13,28H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17?,18?,19?,23-;/m1./s1
InChIKeyAOPXOLBRPNKLSE-HSGACVMWSA-N
XLogP2.14
TPSA167.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.69
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid?
The IUPAC name of N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid (CID 66940007) is N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid?
The canonical SMILES for N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid is CN(CCS(=O)(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2)C(=O)C1CCOCC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid?
The InChIKey is AOPXOLBRPNKLSE-HSGACVMWSA-N. The full InChI is InChI=1S/C24H34F3N3O4S.C4H4O4/c1-29(24(31)15-4-7-34-8-5-15)6-9-35(32,33)30-18-2-3-19(30)11-17(10-18)23(28)13-16-12-21(26)22(27)14-20(16)25;5-3(6)1-2-4(7)8/h12,14-15,17-19,23H,2-11,13,28H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17?,18?,19?,23-;/m1./s1.
What are the key properties of N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid?
N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid has a molecular weight of 633.69 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-N-methyloxane-4-carboxamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 66940007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).