(E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C59H67F5N6O6 — CID 159015409

IUPAC(E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C30H34F3N3O3.C29H33F2N3O3/c31-30(32,33)23-5-3-4-21(18-23)8-9-28(38)36-16-12-29(39,13-17-36)27(37)20-35-14-10-22(11-15-35)25-19-34-26-7-2-1-6-24(25)26;30-24-7-5-20(17-25(24)31)6-8-28(36)34-15-11-29(37,12-16-34)27(35)19-33-13-9-21(10-14-33)23-18-32-26-4-2-1-3-22(23)26/h1-9,18-19,22,27,34,37,39H,10-17,20H2;1-8,17-18,21,27,32,35,37H,9-16,19H2/b9-8+;8-6+
InChIKeyJTAHDZCXLGVCSW-BYMVNGRDSA-N
MW1051.21 g/mol
LogP8.85
Rot. Bonds12

About (E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 159015409) has the molecular formula C59H67F5N6O6 and a molecular weight of 1051.21 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID159015409
Molecular FormulaC59H67F5N6O6
Molecular Weight1051.21 g/mol
Exact Mass1050.50
IUPAC Name(E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C30H34F3N3O3.C29H33F2N3O3/c31-30(32,33)23-5-3-4-21(18-23)8-9-28(38)36-16-12-29(39,13-17-36)27(37)20-35-14-10-22(11-15-35)25-19-34-26-7-2-1-6-24(25)26;30-24-7-5-20(17-25(24)31)6-8-28(36)34-15-11-29(37,12-16-34)27(35)19-33-13-9-21(10-14-33)23-18-32-26-4-2-1-3-22(23)26/h1-9,18-19,22,27,34,37,39H,10-17,20H2;1-8,17-18,21,27,32,35,37H,9-16,19H2/b9-8+;8-6+
InChIKeyJTAHDZCXLGVCSW-BYMVNGRDSA-N
XLogP8.85
TPSA159.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.21
LogP ≤ 58.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 11540494
(E)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 11555541
(E)-3-(3,4-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 11605635
CID 11606147
CID 11606147
(S)-1-(4-(1-(4-(1H-indol-3-yl)piperidin-1-yl)-2-hydroxyethyl)piperidin-1-yl)-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 11627639
(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 11699149
(E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 11713221
(E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 23633241
(E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one
CID 23633242
(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 23633447
(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 23633448
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 23633449

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 159015409) is (E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(F)c(F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is JTAHDZCXLGVCSW-BYMVNGRDSA-N. The full InChI is InChI=1S/C30H34F3N3O3.C29H33F2N3O3/c31-30(32,33)23-5-3-4-21(18-23)8-9-28(38)36-16-12-29(39,13-17-36)27(37)20-35-14-10-22(11-15-35)25-19-34-26-7-2-1-6-24(25)26;30-24-7-5-20(17-25(24)31)6-8-28(36)34-15-11-29(37,12-16-34)27(35)19-33-13-9-21(10-14-33)23-18-32-26-4-2-1-3-22(23)26/h1-9,18-19,22,27,34,37,39H,10-17,20H2;1-8,17-18,21,27,32,35,37H,9-16,19H2/b9-8+;8-6+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 1051.21 g/mol, XLogP of 8.85, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 159015409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).