(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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol

C64H72F10N6O7 — CID 158502263

IUPAC(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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol
SMILESO=C(/C=C/c1cc(F)cc(F)c1)N1CCC(CC(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(O)/C=C/c1cc(F)cc(F)c1.OCC(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C30H35F2N3O2.C21H31N3O.C9H6F2O2.C4F6O2/c31-24-15-22(16-25(32)18-24)5-6-30(37)35-11-7-21(8-12-35)17-26(20-36)34-13-9-23(10-14-34)28-19-33-29-4-2-1-3-27(28)29;25-15-18(13-16-5-9-22-10-6-16)24-11-7-17(8-12-24)20-14-23-21-4-2-1-3-19(20)21;10-7-3-6(1-2-9(12)13)4-8(11)5-7;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,15-16,18-19,21,23,26,33,36H,7-14,17,20H2;1-4,14,16-18,22-23,25H,5-13,15H2;1-5H,(H,12,13);/b6-5+;;2-1+;
InChIKeyHKAOMFCXGBWMLJ-ZKKVLTDGSA-N
MW1227.29 g/mol
LogP11.74
Rot. Bonds15

About (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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol

(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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol (PubChem CID 158502263) has the molecular formula C64H72F10N6O7 and a molecular weight of 1227.29 g/mol. Its IUPAC name is (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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol.

Molecular Properties

Compound Name(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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol
PubChem CID158502263
Molecular FormulaC64H72F10N6O7
Molecular Weight1227.29 g/mol
Exact Mass1226.53
IUPAC Name(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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol
SMILESO=C(/C=C/c1cc(F)cc(F)c1)N1CCC(CC(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(O)/C=C/c1cc(F)cc(F)c1.OCC(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C30H35F2N3O2.C21H31N3O.C9H6F2O2.C4F6O2/c31-24-15-22(16-25(32)18-24)5-6-30(37)35-11-7-21(8-12-35)17-26(20-36)34-13-9-23(10-14-34)28-19-33-29-4-2-1-3-27(28)29;25-15-18(13-16-5-9-22-10-6-16)24-11-7-17(8-12-24)20-14-23-21-4-2-1-3-19(20)21;10-7-3-6(1-2-9(12)13)4-8(11)5-7;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,15-16,18-19,21,23,26,33,36H,7-14,17,20H2;1-4,14,16-18,22-23,25H,5-13,15H2;1-5H,(H,12,13);/b6-5+;;2-1+;
InChIKeyHKAOMFCXGBWMLJ-ZKKVLTDGSA-N
XLogP11.74
TPSA182.30 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.29
LogP ≤ 511.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol?
The IUPAC name of (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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol (CID 158502263) is (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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol.
What is the SMILES notation for (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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol?
The canonical SMILES for (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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol is O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(CC(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(O)/C=C/c1cc(F)cc(F)c1.OCC(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of (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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol?
The InChIKey is HKAOMFCXGBWMLJ-ZKKVLTDGSA-N. The full InChI is InChI=1S/C30H35F2N3O2.C21H31N3O.C9H6F2O2.C4F6O2/c31-24-15-22(16-25(32)18-24)5-6-30(37)35-11-7-21(8-12-35)17-26(20-36)34-13-9-23(10-14-34)28-19-33-29-4-2-1-3-27(28)29;25-15-18(13-16-5-9-22-10-6-16)24-11-7-17(8-12-24)20-14-23-21-4-2-1-3-19(20)21;10-7-3-6(1-2-9(12)13)4-8(11)5-7;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,15-16,18-19,21,23,26,33,36H,7-14,17,20H2;1-4,14,16-18,22-23,25H,5-13,15H2;1-5H,(H,12,13);/b6-5+;;2-1+;.
What are the key properties of (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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol?
(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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol has a molecular weight of 1227.29 g/mol, XLogP of 11.74, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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;(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol is sourced from PubChem (CID 158502263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).