(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C68H76F10N6O9 — CID 158732827

IUPAC(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCOC(=O)C(CC1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.CCOC(=O)C(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(O)/C=C/c1cc(F)cc(F)c1
InChIInChI=1S/C32H37F2N3O3.C23H33N3O2.C9H6F2O2.C4F6O2/c1-2-40-32(39)30(36-15-11-24(12-16-36)28-21-35-29-6-4-3-5-27(28)29)19-22-9-13-37(14-10-22)31(38)8-7-23-17-25(33)20-26(34)18-23;1-2-28-23(27)22(15-17-7-11-24-12-8-17)26-13-9-18(10-14-26)20-16-25-21-6-4-3-5-19(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/h3-8,17-18,20-22,24,30,35H,2,9-16,19H2,1H3;3-6,16-18,22,24-25H,2,7-15H2,1H3;1-5H,(H,12,13);/b8-7+;;2-1+;
InChIKeyILHRNDGJRMMUIY-YIQCOWIYSA-N
MW1311.37 g/mol
LogP12.88
Rot. Bonds17

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

(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158732827) has the molecular formula C68H76F10N6O9 and a molecular weight of 1311.37 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID158732827
Molecular FormulaC68H76F10N6O9
Molecular Weight1311.37 g/mol
Exact Mass1310.55
IUPAC Name(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCOC(=O)C(CC1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.CCOC(=O)C(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(O)/C=C/c1cc(F)cc(F)c1
InChIInChI=1S/C32H37F2N3O3.C23H33N3O2.C9H6F2O2.C4F6O2/c1-2-40-32(39)30(36-15-11-24(12-16-36)28-21-35-29-6-4-3-5-27(28)29)19-22-9-13-37(14-10-22)31(38)8-7-23-17-25(33)20-26(34)18-23;1-2-28-23(27)22(15-17-7-11-24-12-8-17)26-13-9-18(10-14-26)20-16-25-21-6-4-3-5-19(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/h3-8,17-18,20-22,24,30,35H,2,9-16,19H2,1H3;3-6,16-18,22,24-25H,2,7-15H2,1H3;1-5H,(H,12,13);/b8-7+;;2-1+;
InChIKeyILHRNDGJRMMUIY-YIQCOWIYSA-N
XLogP12.88
TPSA194.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.37
LogP ≤ 512.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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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Related Compounds

N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155556814
(2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid
CID 155569478
3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid
CID 23633312
ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate
CID 23634317
ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate
CID 23634318
3-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid
CID 69413459
ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate
CID 69414102
ethyl 3-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate
CID 69416344
ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid)
CID 87837801
2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 157068625
(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;N-[2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide
CID 157728854
2-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid
CID 157840067

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of (E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158732827) is (E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for (E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCOC(=O)C(CC1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.CCOC(=O)C(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(O)/C=C/c1cc(F)cc(F)c1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is ILHRNDGJRMMUIY-YIQCOWIYSA-N. The full InChI is InChI=1S/C32H37F2N3O3.C23H33N3O2.C9H6F2O2.C4F6O2/c1-2-40-32(39)30(36-15-11-24(12-16-36)28-21-35-29-6-4-3-5-27(28)29)19-22-9-13-37(14-10-22)31(38)8-7-23-17-25(33)20-26(34)18-23;1-2-28-23(27)22(15-17-7-11-24-12-8-17)26-13-9-18(10-14-26)20-16-25-21-6-4-3-5-19(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/h3-8,17-18,20-22,24,30,35H,2,9-16,19H2,1H3;3-6,16-18,22,24-25H,2,7-15H2,1H3;1-5H,(H,12,13);/b8-7+;;2-1+;.
What are the key properties of (E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 1311.37 g/mol, XLogP of 12.88, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)prop-2-enoic acid;ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158732827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).