4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid

C119H108Cl3F6N17O16 — CID 162218370

About 4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid

4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid (PubChem CID 162218370) has the molecular formula C119H108Cl3F6N17O16 and a molecular weight of 2252.62 g/mol. Its IUPAC name is 4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 162218370
• Molecular Formula: C119H108Cl3F6N17O16
• Molecular Weight: 2252.62 g/mol
• Exact Mass: 2249.71
• IUPAC Name: 4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid
• SMILES: NCc1ccc(C(=O)N2CCCC(c3ccccc3)C2C(=O)Cc2ccc(C(=O)O)cc2)cc1.O=C(O)C1CCC(CC(=O)C2C(c3ccc(F)cc3F)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)CC1.O=C(O)c1ccc(CC(=O)C2C(c3ccc(F)cc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.O=C(O)c1ccc(CC(=O)C2C(c3cccc(C(F)(F)F)c3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C31H25ClF3N5O4.C30H30ClF2N5O4.C30H25ClFN5O4.C28H28N2O4/c32-24-11-12-26(40-18-36-37-38-40)22(17-24)10-13-28(42)39-14-2-5-25(21-3-1-4-23(16-21)31(33,34)35)29(39)27(41)15-19-6-8-20(9-7-19)30(43)44;31-21-8-11-26(38-17-34-35-36-38)20(15-21)7-12-28(40)37-13-1-2-24(23-10-9-22(32)16-25(23)33)29(37)27(39)14-18-3-5-19(6-4-18)30(41)42;31-23-10-13-26(37-18-33-34-35-37)22(17-23)9-14-28(39)36-15-1-2-25(20-7-11-24(32)12-8-20)29(36)27(38)16-19-3-5-21(6-4-19)30(40)41;29-18-20-10-12-22(13-11-20)27(32)30-16-4-7-24(21-5-2-1-3-6-21)26(30)25(31)17-19-8-14-23(15-9-19)28(33)34/h1,3-4,6-13,16-18,25,29H,2,5,14-15H2,(H,43,44);7-12,15-19,24,29H,1-6,13-14H2,(H,41,42);3-14,17-18,25,29H,1-2,15-16H2,(H,40,41);1-3,5-6,8-15,24,26H,4,7,16-18,29H2,(H,33,34)/b13-10+;12-7+;14-9+
• InChIKey: ZTUAAQVFEIMXRC-YMJDKTNUSA-N
• XLogP: 19.66
• TPSA: 455.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2252.62
LogP ≤ 5	19.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid (CID 162218370) is 4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid is NCc1ccc(C(=O)N2CCCC(c3ccccc3)C2C(=O)Cc2ccc(C(=O)O)cc2)cc1.O=C(O)C1CCC(CC(=O)C2C(c3ccc(F)cc3F)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)CC1.O=C(O)c1ccc(CC(=O)C2C(c3ccc(F)cc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.O=C(O)c1ccc(CC(=O)C2C(c3cccc(C(F)(F)F)c3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of 4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid?

The InChIKey is ZTUAAQVFEIMXRC-YMJDKTNUSA-N. The full InChI is InChI=1S/C31H25ClF3N5O4.C30H30ClF2N5O4.C30H25ClFN5O4.C28H28N2O4/c32-24-11-12-26(40-18-36-37-38-40)22(17-24)10-13-28(42)39-14-2-5-25(21-3-1-4-23(16-21)31(33,34)35)29(39)27(41)15-19-6-8-20(9-7-19)30(43)44;31-21-8-11-26(38-17-34-35-36-38)20(15-21)7-12-28(40)37-13-1-2-24(23-10-9-22(32)16-25(23)33)29(37)27(39)14-18-3-5-19(6-4-18)30(41)42;31-23-10-13-26(37-18-33-34-35-37)22(17-23)9-14-28(39)36-15-1-2-25(20-7-11-24(32)12-8-20)29(36)27(38)16-19-3-5-21(6-4-19)30(40)41;29-18-20-10-12-22(13-11-20)27(32)30-16-4-7-24(21-5-2-1-3-6-21)26(30)25(31)17-19-8-14-23(15-9-19)28(33)34/h1,3-4,6-13,16-18,25,29H,2,5,14-15H2,(H,43,44);7-12,15-19,24,29H,1-6,13-14H2,(H,41,42);3-14,17-18,25,29H,1-2,15-16H2,(H,40,41);1-3,5-6,8-15,24,26H,4,7,16-18,29H2,(H,33,34)/b13-10+;12-7+;14-9+;.

What are the key properties of 4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid?

4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid has a molecular weight of 2252.62 g/mol, XLogP of 19.66, 31 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[4-(aminomethyl)benzoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2,4-difluorophenyl)piperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[3-(trifluoromethyl)phenyl]piperidin-2-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 162218370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).