bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid — IUPAC name, SMILES, InChIKey & properties

Name: bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid

bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid (PubChem CID 158392363) has the molecular formula C118H103Cl4FN26O10 and a molecular weight of 2206.10 g/mol. Its IUPAC name is bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name	bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid
PubChem CID	158392363
Molecular Formula	C118H103Cl4FN26O10
Molecular Weight	2206.10 g/mol
Exact Mass	2202.71
IUPAC Name	bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid
SMILES	O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2cccnc2)[nH]1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2cccnc2)[nH]1.O=C(O)c1ccc(CC(=O)C2C(c3cccc(F)c3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.O=C(O)c1ccc(CC(=O)C2C(c3ccccc3)CCCN2C(=O)CCc2cc(Cl)ccc2-n2cnnn2)cc1
InChI	InChI=1S/C30H25ClFN5O4.C30H28ClN5O4.2C29H25ClN8O/c31-23-11-12-26(37-18-33-34-35-37)22(16-23)10-13-28(39)36-14-2-5-25(21-3-1-4-24(32)17-21)29(36)27(38)15-19-6-8-20(9-7-19)30(40)41;31-24-13-14-26(36-19-32-33-34-36)23(18-24)12-15-28(38)35-16-4-7-25(21-5-2-1-3-6-21)29(35)27(37)17-20-8-10-22(11-9-20)30(39)40;230-23-11-12-26(38-19-33-35-36-38)21(16-23)10-13-27(39)37-15-5-9-24(20-6-2-1-3-7-20)28(37)29-32-18-25(34-29)22-8-4-14-31-17-22/h1,3-4,6-13,16-18,25,29H,2,5,14-15H2,(H,40,41);1-3,5-6,8-11,13-14,18-19,25,29H,4,7,12,15-17H2,(H,39,40);21-4,6-8,10-14,16-19,24,28H,5,9,15H2,(H,32,34)/b13-10+;;2*13-10+
InChIKey	GXCSRYKSZBPBFG-JTSOFHECSA-N
XLogP	19.81
TPSA	447.52 Å²
H-Bond Donors	4
H-Bond Acceptors	28
Rotatable Bonds	29
Heavy Atoms	159
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2206.10
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Analyze bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid (CID 158392363) is bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2cccnc2)[nH]1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2cccnc2)[nH]1.O=C(O)c1ccc(CC(=O)C2C(c3cccc(F)c3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.O=C(O)c1ccc(CC(=O)C2C(c3ccccc3)CCCN2C(=O)CCc2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid?

The InChIKey is GXCSRYKSZBPBFG-JTSOFHECSA-N. The full InChI is InChI=1S/C30H25ClFN5O4.C30H28ClN5O4.2C29H25ClN8O/c31-23-11-12-26(37-18-33-34-35-37)22(16-23)10-13-28(39)36-14-2-5-25(21-3-1-4-24(32)17-21)29(36)27(38)15-19-6-8-20(9-7-19)30(40)41;31-24-13-14-26(36-19-32-33-34-36)23(18-24)12-15-28(38)35-16-4-7-25(21-5-2-1-3-6-21)29(35)27(37)17-20-8-10-22(11-9-20)30(39)40;2*30-23-11-12-26(38-19-33-35-36-38)21(16-23)10-13-27(39)37-15-5-9-24(20-6-2-1-3-7-20)28(37)29-32-18-25(34-29)22-8-4-14-31-17-22/h1,3-4,6-13,16-18,25,29H,2,5,14-15H2,(H,40,41);1-3,5-6,8-11,13-14,18-19,25,29H,4,7,12,15-17H2,(H,39,40);2*1-4,6-8,10-14,16-19,24,28H,5,9,15H2,(H,32,34)/b13-10+;;2*13-10+.

What are the key properties of bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid?

Where does this data come from?

All data for bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one);4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 158392363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).