N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide

C65H81F9N10O10S — CID 158788255

IUPACN-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CNC(=O)C1(O)CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CNC(=O)C1CCOCC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCNC(=O)c1cnco1
InChIInChI=1S/C23H30F3N3O3.C21H25F3N4O4S.C21H26F3N3O3/c24-18-11-20(26)19(25)9-14(18)10-21(27)15-7-16-1-2-17(8-15)29(16)22(30)12-28-23(31)13-3-5-32-6-4-13;22-16-9-18(24)17(23)7-12(16)8-19(25)13-5-14-1-2-15(6-13)28(14)33(30,31)4-3-27-21(29)20-10-26-11-32-20;22-15-9-17(24)16(23)7-11(15)8-18(25)12-5-13-1-2-14(6-12)27(13)19(28)10-26-20(29)21(30)3-4-21/h9,11,13,15-17,21H,1-8,10,12,27H2,(H,28,31);7,9-11,13-15,19H,1-6,8,25H2,(H,27,29);7,9,12-14,18,30H,1-6,8,10,25H2,(H,26,29)/t15?,16-,17+,21-;13?,14-,15+,19-;12?,13-,14+,18-/m111/s1
InChIKeyIRYJOLMZUBHCRJ-AFJLRIQRSA-N
MW1365.47 g/mol
LogP5.64
Rot. Bonds20

About N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide

N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide (PubChem CID 158788255) has the molecular formula C65H81F9N10O10S and a molecular weight of 1365.47 g/mol. Its IUPAC name is N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide
PubChem CID158788255
Molecular FormulaC65H81F9N10O10S
Molecular Weight1365.47 g/mol
Exact Mass1364.57
IUPAC NameN-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CNC(=O)C1(O)CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CNC(=O)C1CCOCC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCNC(=O)c1cnco1
InChIInChI=1S/C23H30F3N3O3.C21H25F3N4O4S.C21H26F3N3O3/c24-18-11-20(26)19(25)9-14(18)10-21(27)15-7-16-1-2-17(8-15)29(16)22(30)12-28-23(31)13-3-5-32-6-4-13;22-16-9-18(24)17(23)7-12(16)8-19(25)13-5-14-1-2-15(6-13)28(14)33(30,31)4-3-27-21(29)20-10-26-11-32-20;22-15-9-17(24)16(23)7-11(15)8-18(25)12-5-13-1-2-14(6-12)27(13)19(28)10-26-20(29)21(30)3-4-21/h9,11,13,15-17,21H,1-8,10,12,27H2,(H,28,31);7,9-11,13-15,19H,1-6,8,25H2,(H,27,29);7,9,12-14,18,30H,1-6,8,10,25H2,(H,26,29)/t15?,16-,17+,21-;13?,14-,15+,19-;12?,13-,14+,18-/m111/s1
InChIKeyIRYJOLMZUBHCRJ-AFJLRIQRSA-N
XLogP5.64
TPSA298.85 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001365.47
LogP ≤ 55.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide (CID 158788255) is N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide is N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CNC(=O)C1(O)CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CNC(=O)C1CCOCC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCNC(=O)c1cnco1.
What is the InChIKey of N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide?
The InChIKey is IRYJOLMZUBHCRJ-AFJLRIQRSA-N. The full InChI is InChI=1S/C23H30F3N3O3.C21H25F3N4O4S.C21H26F3N3O3/c24-18-11-20(26)19(25)9-14(18)10-21(27)15-7-16-1-2-17(8-15)29(16)22(30)12-28-23(31)13-3-5-32-6-4-13;22-16-9-18(24)17(23)7-12(16)8-19(25)13-5-14-1-2-15(6-13)28(14)33(30,31)4-3-27-21(29)20-10-26-11-32-20;22-15-9-17(24)16(23)7-11(15)8-18(25)12-5-13-1-2-14(6-12)27(13)19(28)10-26-20(29)21(30)3-4-21/h9,11,13,15-17,21H,1-8,10,12,27H2,(H,28,31);7,9-11,13-15,19H,1-6,8,25H2,(H,27,29);7,9,12-14,18,30H,1-6,8,10,25H2,(H,26,29)/t15?,16-,17+,21-;13?,14-,15+,19-;12?,13-,14+,18-/m111/s1.
What are the key properties of N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide?
N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide has a molecular weight of 1365.47 g/mol, XLogP of 5.64, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1-hydroxycyclopropane-1-carboxamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 158788255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).