4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate)

C127H114Cl4N32O12 — CID 159172199

About 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate)

4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate) (PubChem CID 159172199) has the molecular formula C127H114Cl4N32O12 and a molecular weight of 2422.33 g/mol. Its IUPAC name is 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate).

Molecular Properties

• Compound Name: 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate)
• PubChem CID: 159172199
• Molecular Formula: C127H114Cl4N32O12
• Molecular Weight: 2422.33 g/mol
• Exact Mass: 2418.80
• IUPAC Name: 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate)
• SMILES: COC(=O)Nc1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c(N)c1.COC(=O)Nc1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.COC(=O)Nc1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.O=C(O)c1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1
• InChI: InChI=1S/C32H30ClN9O3.2C32H29ClN8O3.C31H26ClN7O3/c1-45-32(44)37-23-11-12-25(26(34)17-23)27-18-35-31(38-27)30-24(20-6-3-2-4-7-20)8-5-15-41(30)29(43)14-9-21-16-22(33)10-13-28(21)42-19-36-39-40-42;2*1-44-32(43)36-25-13-9-22(10-14-25)27-19-34-31(37-27)30-26(21-6-3-2-4-7-21)8-5-17-40(30)29(42)16-11-23-18-24(33)12-15-28(23)41-20-35-38-39-41;32-24-13-14-27(39-19-34-36-37-39)23(17-24)12-15-28(40)38-16-4-7-25(20-5-2-1-3-6-20)29(38)30-33-18-26(35-30)21-8-10-22(11-9-21)31(41)42/h2-4,6-7,9-14,16-19,24,30H,5,8,15,34H2,1H3,(H,35,38)(H,37,44);2*2-4,6-7,9-16,18-20,26,30H,5,8,17H2,1H3,(H,34,37)(H,36,43);1-3,5-6,8-15,17-19,25,29H,4,7,16H2,(H,33,35)(H,41,42)/b14-9+;2*16-11+;15-12+
• InChIKey: KLVGRHIZKYZVAH-HQEQIDPISA-N
• XLogP: 23.28
• TPSA: 548.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2422.33
LogP ≤ 5	23.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate)?

The IUPAC name of 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate) (CID 159172199) is 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate).

What is the SMILES notation for 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate)?

The canonical SMILES for 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate) is COC(=O)Nc1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c(N)c1.COC(=O)Nc1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.COC(=O)Nc1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.O=C(O)c1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.

What is the InChIKey of 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate)?

The InChIKey is KLVGRHIZKYZVAH-HQEQIDPISA-N. The full InChI is InChI=1S/C32H30ClN9O3.2C32H29ClN8O3.C31H26ClN7O3/c1-45-32(44)37-23-11-12-25(26(34)17-23)27-18-35-31(38-27)30-24(20-6-3-2-4-7-20)8-5-15-41(30)29(43)14-9-21-16-22(33)10-13-28(21)42-19-36-39-40-42;2*1-44-32(43)36-25-13-9-22(10-14-25)27-19-34-31(37-27)30-26(21-6-3-2-4-7-21)8-5-17-40(30)29(42)16-11-23-18-24(33)12-15-28(23)41-20-35-38-39-41;32-24-13-14-27(39-19-34-36-37-39)23(17-24)12-15-28(40)38-16-4-7-25(20-5-2-1-3-6-20)29(38)30-33-18-26(35-30)21-8-10-22(11-9-21)31(41)42/h2-4,6-7,9-14,16-19,24,30H,5,8,15,34H2,1H3,(H,35,38)(H,37,44);2*2-4,6-7,9-16,18-20,26,30H,5,8,17H2,1H3,(H,34,37)(H,36,43);1-3,5-6,8-15,17-19,25,29H,4,7,16H2,(H,33,35)(H,41,42)/b14-9+;2*16-11+;15-12+.

What are the key properties of 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate)?

4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate) has a molecular weight of 2422.33 g/mol, XLogP of 23.28, 28 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;methyl N-[3-amino-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate) is sourced from PubChem (CID 159172199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).