1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide

C69H94F9N7O10S3 — CID 158344899

IUPAC1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CS(=O)(=O)CCC(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCS(=O)(=O)CC1CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CS(=O)(=O)C1CCCCC1
InChIInChI=1S/C24H34F3N3O4S.C23H31F3N2O3S.C22H29F3N2O3S/c1-3-29(4-2)24(32)14-35(33,34)8-7-23(31)30-17-5-6-18(30)10-16(9-17)22(28)12-15-11-20(26)21(27)13-19(15)25;24-19-12-21(26)20(25)10-14(19)11-22(27)15-8-16-6-7-17(9-15)28(16)23(29)13-32(30,31)18-4-2-1-3-5-18;23-18-11-20(25)19(24)9-14(18)10-21(26)15-7-16-3-4-17(8-15)27(16)22(28)5-6-31(29,30)12-13-1-2-13/h11,13,16-18,22H,3-10,12,14,28H2,1-2H3;10,12,15-18,22H,1-9,11,13,27H2;9,11,13,15-17,21H,1-8,10,12,26H2/t16?,17-,18+,22-;15?,16-,17+,22-;15?,16-,17+,21-/m111/s1
InChIKeyGRPMVDZRPQJFIO-SMSQBWCJSA-N
MW1448.73 g/mol
LogP8.87
Rot. Bonds24

About 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide

1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide (PubChem CID 158344899) has the molecular formula C69H94F9N7O10S3 and a molecular weight of 1448.73 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide.

Molecular Properties

Compound Name1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide
PubChem CID158344899
Molecular FormulaC69H94F9N7O10S3
Molecular Weight1448.73 g/mol
Exact Mass1447.61
IUPAC Name1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CS(=O)(=O)CCC(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCS(=O)(=O)CC1CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CS(=O)(=O)C1CCCCC1
InChIInChI=1S/C24H34F3N3O4S.C23H31F3N2O3S.C22H29F3N2O3S/c1-3-29(4-2)24(32)14-35(33,34)8-7-23(31)30-17-5-6-18(30)10-16(9-17)22(28)12-15-11-20(26)21(27)13-19(15)25;24-19-12-21(26)20(25)10-14(19)11-22(27)15-8-16-6-7-17(9-15)28(16)23(29)13-32(30,31)18-4-2-1-3-5-18;23-18-11-20(25)19(24)9-14(18)10-21(26)15-7-16-3-4-17(8-15)27(16)22(28)5-6-31(29,30)12-13-1-2-13/h11,13,16-18,22H,3-10,12,14,28H2,1-2H3;10,12,15-18,22H,1-9,11,13,27H2;9,11,13,15-17,21H,1-8,10,12,26H2/t16?,17-,18+,22-;15?,16-,17+,22-;15?,16-,17+,21-/m111/s1
InChIKeyGRPMVDZRPQJFIO-SMSQBWCJSA-N
XLogP8.87
TPSA261.72 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001448.73
LogP ≤ 58.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide?
The IUPAC name of 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide (CID 158344899) is 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide.
What is the SMILES notation for 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide?
The canonical SMILES for 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide is CCN(CC)C(=O)CS(=O)(=O)CCC(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCS(=O)(=O)CC1CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CS(=O)(=O)C1CCCCC1.
What is the InChIKey of 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide?
The InChIKey is GRPMVDZRPQJFIO-SMSQBWCJSA-N. The full InChI is InChI=1S/C24H34F3N3O4S.C23H31F3N2O3S.C22H29F3N2O3S/c1-3-29(4-2)24(32)14-35(33,34)8-7-23(31)30-17-5-6-18(30)10-16(9-17)22(28)12-15-11-20(26)21(27)13-19(15)25;24-19-12-21(26)20(25)10-14(19)11-22(27)15-8-16-6-7-17(9-15)28(16)23(29)13-32(30,31)18-4-2-1-3-5-18;23-18-11-20(25)19(24)9-14(18)10-21(26)15-7-16-3-4-17(8-15)27(16)22(28)5-6-31(29,30)12-13-1-2-13/h11,13,16-18,22H,3-10,12,14,28H2,1-2H3;10,12,15-18,22H,1-9,11,13,27H2;9,11,13,15-17,21H,1-8,10,12,26H2/t16?,17-,18+,22-;15?,16-,17+,22-;15?,16-,17+,21-/m111/s1.
What are the key properties of 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide?
1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide has a molecular weight of 1448.73 g/mol, XLogP of 8.87, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclohexylsulfonylethanone;1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-(cyclopropylmethylsulfonyl)propan-1-one;2-[3-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonyl-N,N-diethylacetamide is sourced from PubChem (CID 158344899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).