2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C123H138BrF9N14O16 — CID 160514561

About 2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 160514561) has the molecular formula C123H138BrF9N14O16 and a molecular weight of 2319.42 g/mol. Its IUPAC name is 2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 160514561
• Molecular Formula: C123H138BrF9N14O16
• Molecular Weight: 2319.42 g/mol
• Exact Mass: 2316.95
• IUPAC Name: 2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CN(CCOCCOCCOCCC(=O)O)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CN(CCOCCOCCOCCC(=O)OC(C)(C)C)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CBr)c2)c1
• InChI: InChI=1S/C47H58F3N5O7.C43H50F3N5O7.C33H30BrF3N4O2/c1-46(2,3)62-43(56)17-22-59-24-26-61-27-25-60-23-21-54(4)33-35-11-8-12-36(28-35)45(58)53-41-15-14-39(55-19-6-5-7-20-55)31-40(41)42-30-37(16-18-51-42)44(57)52-32-34-10-9-13-38(29-34)47(48,49)50;1-50(18-20-57-22-24-58-23-21-56-19-14-40(52)53)30-32-8-5-9-33(25-32)42(55)49-38-12-11-36(51-16-3-2-4-17-51)28-37(38)39-27-34(13-15-47-39)41(54)48-29-31-7-6-10-35(26-31)43(44,45)46;34-20-22-6-4-8-24(16-22)32(43)40-29-11-10-27(41-14-2-1-3-15-41)19-28(29)30-18-25(12-13-38-30)31(42)39-21-23-7-5-9-26(17-23)33(35,36)37/h8-16,18,28-31H,5-7,17,19-27,32-33H2,1-4H3,(H,52,57)(H,53,58);5-13,15,25-28H,2-4,14,16-24,29-30H2,1H3,(H,48,54)(H,49,55)(H,52,53);4-13,16-19H,1-3,14-15,20-21H2,(H,39,42)(H,40,43)
• InChIKey: QTMANVDDUTYCHT-UHFFFAOYSA-N
• XLogP: 22.88
• TPSA: 348.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 50
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2319.42
LogP ≤ 5	22.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 160514561) is 2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is CN(CCOCCOCCOCCC(=O)O)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CN(CCOCCOCCOCCC(=O)OC(C)(C)C)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CBr)c2)c1.

What is the InChIKey of 2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is QTMANVDDUTYCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58F3N5O7.C43H50F3N5O7.C33H30BrF3N4O2/c1-46(2,3)62-43(56)17-22-59-24-26-61-27-25-60-23-21-54(4)33-35-11-8-12-36(28-35)45(58)53-41-15-14-39(55-19-6-5-7-20-55)31-40(41)42-30-37(16-18-51-42)44(57)52-32-34-10-9-13-38(29-34)47(48,49)50;1-50(18-20-57-22-24-58-23-21-56-19-14-40(52)53)30-32-8-5-9-33(25-32)42(55)49-38-12-11-36(51-16-3-2-4-17-51)28-37(38)39-27-34(13-15-47-39)41(54)48-29-31-7-6-10-35(26-31)43(44,45)46;34-20-22-6-4-8-24(16-22)32(43)40-29-11-10-27(41-14-2-1-3-15-41)19-28(29)30-18-25(12-13-38-30)31(42)39-21-23-7-5-9-26(17-23)33(35,36)37/h8-16,18,28-31H,5-7,17,19-27,32-33H2,1-4H3,(H,52,57)(H,53,58);5-13,15,25-28H,2-4,14,16-24,29-30H2,1H3,(H,48,54)(H,49,55)(H,52,53);4-13,16-19H,1-3,14-15,20-21H2,(H,39,42)(H,40,43).

What are the key properties of 2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 2319.42 g/mol, XLogP of 22.88, 50 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-(bromomethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 160514561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).