N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide

C54H76F9N9O9S3 — CID 159378359

IUPACN-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
SMILESCCS(=O)(=O)NCCC(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1.CS(=O)(=O)NCCC(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCNS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C19H26F3N3O3S.C18H26F3N3O3S.C17H24F3N3O3S/c20-15-11-17(22)16(21)9-13(15)10-18(23)12-4-7-25(8-5-12)19(26)3-6-24-29(27,28)14-1-2-14;1-2-28(26,27)23-6-3-18(25)24-7-4-12(5-8-24)17(22)10-13-9-15(20)16(21)11-14(13)19;1-27(25,26)22-5-2-17(24)23-6-3-11(4-7-23)16(21)9-12-8-14(19)15(20)10-13(12)18/h9,11-12,14,18,24H,1-8,10,23H2;9,11-12,17,23H,2-8,10,22H2,1H3;8,10-11,16,22H,2-7,9,21H2,1H3/t18-;17-;16-/m111/s1
InChIKeyLKPHAFAEXSGLQK-JAICFGTLSA-N
MW1262.44 g/mol
LogP4.38
Rot. Bonds23

About N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide

N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide (PubChem CID 159378359) has the molecular formula C54H76F9N9O9S3 and a molecular weight of 1262.44 g/mol. Its IUPAC name is N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
PubChem CID159378359
Molecular FormulaC54H76F9N9O9S3
Molecular Weight1262.44 g/mol
Exact Mass1261.48
IUPAC NameN-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
SMILESCCS(=O)(=O)NCCC(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1.CS(=O)(=O)NCCC(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCNS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C19H26F3N3O3S.C18H26F3N3O3S.C17H24F3N3O3S/c20-15-11-17(22)16(21)9-13(15)10-18(23)12-4-7-25(8-5-12)19(26)3-6-24-29(27,28)14-1-2-14;1-2-28(26,27)23-6-3-18(25)24-7-4-12(5-8-24)17(22)10-13-9-15(20)16(21)11-14(13)19;1-27(25,26)22-5-2-17(24)23-6-3-11(4-7-23)16(21)9-12-8-14(19)15(20)10-13(12)18/h9,11-12,14,18,24H,1-8,10,23H2;9,11-12,17,23H,2-8,10,22H2,1H3;8,10-11,16,22H,2-7,9,21H2,1H3/t18-;17-;16-/m111/s1
InChIKeyLKPHAFAEXSGLQK-JAICFGTLSA-N
XLogP4.38
TPSA277.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.44
LogP ≤ 54.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide with MolForge

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Related Compounds

1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one
CID 70312100
4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid
CID 77201729
3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-N-ethyl-3-oxopropanamide
CID 70311276
1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 70311550
N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid
CID 66939524
1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one
CID 143553556
4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid
CID 87211670
tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 44592508
N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 66940219
1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 58137532
N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide
CID 66939642
N-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
CID 24801618

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide (CID 159378359) is N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide is CCS(=O)(=O)NCCC(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1.CS(=O)(=O)NCCC(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCNS(=O)(=O)C2CC2)CC1.
What is the InChIKey of N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide?
The InChIKey is LKPHAFAEXSGLQK-JAICFGTLSA-N. The full InChI is InChI=1S/C19H26F3N3O3S.C18H26F3N3O3S.C17H24F3N3O3S/c20-15-11-17(22)16(21)9-13(15)10-18(23)12-4-7-25(8-5-12)19(26)3-6-24-29(27,28)14-1-2-14;1-2-28(26,27)23-6-3-18(25)24-7-4-12(5-8-24)17(22)10-13-9-15(20)16(21)11-14(13)19;1-27(25,26)22-5-2-17(24)23-6-3-11(4-7-23)16(21)9-12-8-14(19)15(20)10-13(12)18/h9,11-12,14,18,24H,1-8,10,23H2;9,11-12,17,23H,2-8,10,22H2,1H3;8,10-11,16,22H,2-7,9,21H2,1H3/t18-;17-;16-/m111/s1.
What are the key properties of N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide?
N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide has a molecular weight of 1262.44 g/mol, XLogP of 4.38, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 159378359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).