(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid

C123H102Cl4F9N27O9S — CID 161156434

IUPAC(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2ccc(C(F)(F)F)cc2)[nH]1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2cccc(C(F)(F)F)c2)[nH]1.O=C(O)c1ccc(NC(=O)C2C(c3ccc(C(F)(F)F)cc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/2C31H25ClF3N7O.C31H28ClN7O3S.C30H24ClF3N6O4/c32-24-12-13-27(42-19-37-39-40-42)22(17-24)11-14-28(43)41-15-5-10-25(20-6-2-1-3-7-20)29(41)30-36-18-26(38-30)21-8-4-9-23(16-21)31(33,34)35;32-24-13-14-27(42-19-37-39-40-42)22(17-24)10-15-28(43)41-16-4-7-25(20-5-2-1-3-6-20)29(41)30-36-18-26(38-30)21-8-11-23(12-9-21)31(33,34)35;1-43(41,42)25-13-9-22(10-14-25)27-19-33-31(35-27)30-26(21-6-3-2-4-7-21)8-5-17-38(30)29(40)16-11-23-18-24(32)12-15-28(23)39-20-34-36-37-39;31-22-10-13-25(40-17-35-37-38-40)20(16-22)7-14-26(41)39-15-1-2-24(18-3-8-21(9-4-18)30(32,33)34)27(39)28(42)36-23-11-5-19(6-12-23)29(43)44/h1-4,6-9,11-14,16-19,25,29H,5,10,15H2,(H,36,38);1-3,5-6,8-15,17-19,25,29H,4,7,16H2,(H,36,38);2-4,6-7,9-16,18-20,26,30H,5,8,17H2,1H3,(H,33,35);3-14,16-17,24,27H,1-2,15H2,(H,36,42)(H,43,44)/b14-11+;15-10+;16-11+;14-7+
InChIKeyUPIVUSLAAPKILV-CZQZFZFHSA-N
MW2447.21 g/mol
LogP24.50
Rot. Bonds26

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid (PubChem CID 161156434) has the molecular formula C123H102Cl4F9N27O9S and a molecular weight of 2447.21 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid
PubChem CID161156434
Molecular FormulaC123H102Cl4F9N27O9S
Molecular Weight2447.21 g/mol
Exact Mass2443.67
IUPAC Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2ccc(C(F)(F)F)cc2)[nH]1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2cccc(C(F)(F)F)c2)[nH]1.O=C(O)c1ccc(NC(=O)C2C(c3ccc(C(F)(F)F)cc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/2C31H25ClF3N7O.C31H28ClN7O3S.C30H24ClF3N6O4/c32-24-12-13-27(42-19-37-39-40-42)22(17-24)11-14-28(43)41-15-5-10-25(20-6-2-1-3-7-20)29(41)30-36-18-26(38-30)21-8-4-9-23(16-21)31(33,34)35;32-24-13-14-27(42-19-37-39-40-42)22(17-24)10-15-28(43)41-16-4-7-25(20-5-2-1-3-6-20)29(41)30-36-18-26(38-30)21-8-11-23(12-9-21)31(33,34)35;1-43(41,42)25-13-9-22(10-14-25)27-19-33-31(35-27)30-26(21-6-3-2-4-7-21)8-5-17-38(30)29(40)16-11-23-18-24(32)12-15-28(23)39-20-34-36-37-39;31-22-10-13-25(40-17-35-37-38-40)20(16-22)7-14-26(41)39-15-1-2-24(18-3-8-21(9-4-18)30(32,33)34)27(39)28(42)36-23-11-5-19(6-12-23)29(43)44/h1-4,6-9,11-14,16-19,25,29H,5,10,15H2,(H,36,38);1-3,5-6,8-15,17-19,25,29H,4,7,16H2,(H,36,38);2-4,6-7,9-16,18-20,26,30H,5,8,17H2,1H3,(H,33,35);3-14,16-17,24,27H,1-2,15H2,(H,36,42)(H,43,44)/b14-11+;15-10+;16-11+;14-7+
InChIKeyUPIVUSLAAPKILV-CZQZFZFHSA-N
XLogP24.50
TPSA442.22 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002447.21
LogP ≤ 524.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid (CID 161156434) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid is CS(=O)(=O)c1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2ccc(C(F)(F)F)cc2)[nH]1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2cccc(C(F)(F)F)c2)[nH]1.O=C(O)c1ccc(NC(=O)C2C(c3ccc(C(F)(F)F)cc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid?
The InChIKey is UPIVUSLAAPKILV-CZQZFZFHSA-N. The full InChI is InChI=1S/2C31H25ClF3N7O.C31H28ClN7O3S.C30H24ClF3N6O4/c32-24-12-13-27(42-19-37-39-40-42)22(17-24)11-14-28(43)41-15-5-10-25(20-6-2-1-3-7-20)29(41)30-36-18-26(38-30)21-8-4-9-23(16-21)31(33,34)35;32-24-13-14-27(42-19-37-39-40-42)22(17-24)10-15-28(43)41-16-4-7-25(20-5-2-1-3-6-20)29(41)30-36-18-26(38-30)21-8-11-23(12-9-21)31(33,34)35;1-43(41,42)25-13-9-22(10-14-25)27-19-33-31(35-27)30-26(21-6-3-2-4-7-21)8-5-17-38(30)29(40)16-11-23-18-24(32)12-15-28(23)39-20-34-36-37-39;31-22-10-13-25(40-17-35-37-38-40)20(16-22)7-14-26(41)39-15-1-2-24(18-3-8-21(9-4-18)30(32,33)34)27(39)28(42)36-23-11-5-19(6-12-23)29(43)44/h1-4,6-9,11-14,16-19,25,29H,5,10,15H2,(H,36,38);1-3,5-6,8-15,17-19,25,29H,4,7,16H2,(H,36,38);2-4,6-7,9-16,18-20,26,30H,5,8,17H2,1H3,(H,33,35);3-14,16-17,24,27H,1-2,15H2,(H,36,42)(H,43,44)/b14-11+;15-10+;16-11+;14-7+.
What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid?
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid has a molecular weight of 2447.21 g/mol, XLogP of 24.50, 26 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one;4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]piperidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 161156434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).