(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid

C91H77Cl3FN20O7+ — CID 160953325

IUPAC(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1C1=[NH+]c2cc(F)ccc2C1.O=C(O)c1cccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1.O=C(O)c1cccc(-c2cnc([C@H]3[C@@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1
InChIInChI=1S/2C31H26ClN7O3.C29H24ClFN6O/c2*32-24-12-13-27(39-19-34-36-37-39)22(17-24)11-14-28(40)38-15-5-10-25(20-6-2-1-3-7-20)29(38)30-33-18-26(35-30)21-8-4-9-23(16-21)31(41)42;30-22-10-12-27(37-18-32-34-35-37)21(15-22)9-13-28(38)36-14-4-7-24(19-5-2-1-3-6-19)29(36)26-16-20-8-11-23(31)17-25(20)33-26/h2*1-4,6-9,11-14,16-19,25,29H,5,10,15H2,(H,33,35)(H,41,42);1-3,5-6,8-13,15,17-18,24,29H,4,7,14,16H2/p+1/b2*14-11+;13-9+/t2*25-,29-;/m10./s1
InChIKeySWAZDKYXTJPKTO-AXVUUZFSSA-O
MW1688.11 g/mol
LogP14.78
Rot. Bonds19

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid (PubChem CID 160953325) has the molecular formula C91H77Cl3FN20O7+ and a molecular weight of 1688.11 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid
PubChem CID160953325
Molecular FormulaC91H77Cl3FN20O7+
Molecular Weight1688.11 g/mol
Exact Mass1685.53
IUPAC Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1C1=[NH+]c2cc(F)ccc2C1.O=C(O)c1cccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1.O=C(O)c1cccc(-c2cnc([C@H]3[C@@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1
InChIInChI=1S/2C31H26ClN7O3.C29H24ClFN6O/c2*32-24-12-13-27(39-19-34-36-37-39)22(17-24)11-14-28(40)38-15-5-10-25(20-6-2-1-3-7-20)29(38)30-33-18-26(35-30)21-8-4-9-23(16-21)31(41)42;30-22-10-12-27(37-18-32-34-35-37)21(15-22)9-13-28(38)36-14-4-7-24(19-5-2-1-3-6-19)29(36)26-16-20-8-11-23(31)17-25(20)33-26/h2*1-4,6-9,11-14,16-19,25,29H,5,10,15H2,(H,33,35)(H,41,42);1-3,5-6,8-13,15,17-18,24,29H,4,7,14,16H2/p+1/b2*14-11+;13-9+/t2*25-,29-;/m10./s1
InChIKeySWAZDKYXTJPKTO-AXVUUZFSSA-O
XLogP14.78
TPSA337.66 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001688.11
LogP ≤ 514.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

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-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid with MolForge

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Related Compounds

(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaene-4-carboxylic acid
CID 68083316
US20230295157, Example 182
CID 162681147
US20230295157, Example 342
CID 169058629
3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2,6-difluorobenzoic acid
CID 89650539
4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
CID 89650858
3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-4-fluorobenzoic acid
CID 89650952
3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-fluorobenzoic acid
CID 89651311
5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-fluorobenzoic acid
CID 89651610
4-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 118105832
(2,2,2-trifluoroacetyl) 4-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate
CID 118105833
2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 118105839
(2,2,2-trifluoroacetyl) 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoate
CID 118105840

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid (CID 160953325) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1C1=[NH+]c2cc(F)ccc2C1.O=C(O)c1cccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1.O=C(O)c1cccc(-c2cnc([C@H]3[C@@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1.
What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid?
The InChIKey is SWAZDKYXTJPKTO-AXVUUZFSSA-O. The full InChI is InChI=1S/2C31H26ClN7O3.C29H24ClFN6O/c2*32-24-12-13-27(39-19-34-36-37-39)22(17-24)11-14-28(40)38-15-5-10-25(20-6-2-1-3-7-20)29(38)30-33-18-26(35-30)21-8-4-9-23(16-21)31(41)42;30-22-10-12-27(37-18-32-34-35-37)21(15-22)9-13-28(38)36-14-4-7-24(19-5-2-1-3-6-19)29(36)26-16-20-8-11-23(31)17-25(20)33-26/h2*1-4,6-9,11-14,16-19,25,29H,5,10,15H2,(H,33,35)(H,41,42);1-3,5-6,8-13,15,17-18,24,29H,4,7,14,16H2/p+1/b2*14-11+;13-9+/t2*25-,29-;/m10./s1.
What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid?
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid has a molecular weight of 1688.11 g/mol, XLogP of 14.78, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(6-fluoro-3H-indol-1-ium-2-yl)-3-phenylpiperidin-1-yl]prop-2-en-1-one;3-[2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid;3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid is sourced from PubChem (CID 160953325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).