N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen

C86H105ClF7N13O8 — CID 158397515

About N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen

N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen (PubChem CID 158397515) has the molecular formula C86H105ClF7N13O8 and a molecular weight of 1617.31 g/mol. Its IUPAC name is N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen.

Molecular Properties

• Compound Name: N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen
• PubChem CID: 158397515
• Molecular Formula: C86H105ClF7N13O8
• Molecular Weight: 1617.31 g/mol
• Exact Mass: 1615.78
• IUPAC Name: N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen
• SMILES: Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3cccc[n+]3[O-])CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1ccc(CCN(Cc2c(C)n(C)n(-c3ccc(F)cc3)c2=O)C2CCN(C(=O)c3c(F)cccc3F)CC2)cc1.Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C33H35F3N4O2.C31H33ClFN5O3.C22H25F3N4O3.6H2/c1-22-7-9-24(10-8-22)15-18-39(21-28-23(2)37(3)40(32(28)41)27-13-11-25(34)12-14-27)26-16-19-38(20-17-26)33(42)31-29(35)5-4-6-30(31)36;1-22-28(30(39)38(34(22)2)27-12-10-25(33)11-13-27)21-36(18-14-23-6-8-24(32)9-7-23)26-15-19-35(20-16-26)31(40)29-5-3-4-17-37(29)41;1-13-6-7-16(14(2)8-13)10-27-11-18(20(26)31)29-19(30)12-28-21(32)15-4-3-5-17(9-15)22(23,24)25;;;;;;/h4-14,26H,15-21H2,1-3H3;3-13,17,26H,14-16,18-21H2,1-2H3;3-9,18,27H,10-12H2,1-2H3,(H2,26,31)(H,28,32)(H,29,30);6*1H/t;;18-;;;;;;/m..0....../s1
• InChIKey: GXRREAJXOHHNCD-BZQFLCBXSA-N
• XLogP: 13.11
• TPSA: 241.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.31
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen?

The IUPAC name of N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen (CID 158397515) is N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen.

What is the SMILES notation for N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen?

The canonical SMILES for N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen is Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3cccc[n+]3[O-])CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1ccc(CCN(Cc2c(C)n(C)n(-c3ccc(F)cc3)c2=O)C2CCN(C(=O)c3c(F)cccc3F)CC2)cc1.Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen?

The InChIKey is GXRREAJXOHHNCD-BZQFLCBXSA-N. The full InChI is InChI=1S/C33H35F3N4O2.C31H33ClFN5O3.C22H25F3N4O3.6H2/c1-22-7-9-24(10-8-22)15-18-39(21-28-23(2)37(3)40(32(28)41)27-13-11-25(34)12-14-27)26-16-19-38(20-17-26)33(42)31-29(35)5-4-6-30(31)36;1-22-28(30(39)38(34(22)2)27-12-10-25(33)11-13-27)21-36(18-14-23-6-8-24(32)9-7-23)26-15-19-35(20-16-26)31(40)29-5-3-4-17-37(29)41;1-13-6-7-16(14(2)8-13)10-27-11-18(20(26)31)29-19(30)12-28-21(32)15-4-3-5-17(9-15)22(23,24)25;;;;;;/h4-14,26H,15-21H2,1-3H3;3-13,17,26H,14-16,18-21H2,1-2H3;3-9,18,27H,10-12H2,1-2H3,(H2,26,31)(H,28,32)(H,29,30);6*1H/t;;18-;;;;;;/m..0....../s1.

What are the key properties of N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen?

N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen has a molecular weight of 1617.31 g/mol, XLogP of 13.11, 25 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen is sourced from PubChem (CID 158397515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).