N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde

C67H75F3N10O7 — CID 163933852

About N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde

N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde (PubChem CID 163933852) has the molecular formula C67H75F3N10O7 and a molecular weight of 1189.39 g/mol. Its IUPAC name is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 163933852
• Molecular Formula: C67H75F3N10O7
• Molecular Weight: 1189.39 g/mol
• Exact Mass: 1188.58
• IUPAC Name: N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde
• SMILES: Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1.Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1.O=CC(F)(F)F
• InChI: InChI=1S/C35H41N5O4.C30H33N5O2.C2HF3O/c1-24-13-14-27(18-32(24)43-31-11-7-6-8-12-31)33(41)37-29-16-26(17-30(19-29)40-20-25(2)36-23-40)21-39-15-9-10-28(22-39)38-34(42)44-35(3,4)5;1-21-10-11-24(15-29(21)37-28-8-4-3-5-9-28)30(36)33-26-13-23(18-34-12-6-7-25(31)19-34)14-27(16-26)35-17-22(2)32-20-35;3-2(4,5)1-6/h6-8,11-14,16-20,23,28H,9-10,15,21-22H2,1-5H3,(H,37,41)(H,38,42);3-5,8-11,13-17,20,25H,6-7,12,18-19,31H2,1-2H3,(H,33,36);1H/t28-;25-;/m00./s1
• InChIKey: RKZRUPKICZQVPL-NBXBJIKISA-N
• XLogP: 13.23
• TPSA: 200.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.39
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde (CID 163933852) is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde is Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1.Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1.O=CC(F)(F)F.

What is the InChIKey of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The InChIKey is RKZRUPKICZQVPL-NBXBJIKISA-N. The full InChI is InChI=1S/C35H41N5O4.C30H33N5O2.C2HF3O/c1-24-13-14-27(18-32(24)43-31-11-7-6-8-12-31)33(41)37-29-16-26(17-30(19-29)40-20-25(2)36-23-40)21-39-15-9-10-28(22-39)38-34(42)44-35(3,4)5;1-21-10-11-24(15-29(21)37-28-8-4-3-5-9-28)30(36)33-26-13-23(18-34-12-6-7-25(31)19-34)14-27(16-26)35-17-22(2)32-20-35;3-2(4,5)1-6/h6-8,11-14,16-20,23,28H,9-10,15,21-22H2,1-5H3,(H,37,41)(H,38,42);3-5,8-11,13-17,20,25H,6-7,12,18-19,31H2,1-2H3,(H,33,36);1H/t28-;25-;/m00./s1.

What are the key properties of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde?

N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1189.39 g/mol, XLogP of 13.23, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 163933852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).