acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate

C87H95Br2F12N7O13 — CID 158329964

IUPACacetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate
SMILESCC#N.CC1CCCO1.COC(=O)C(Br)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.COC(=O)CC1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.O=C(O)C(Br)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.O=C(O)C(CN1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C30H32F3N3O3.C17H17BrF3NO3.C17H18F3NO3.C16H15BrF3NO3.C5H10O.C2H3N/c31-25-15-19(16-26(32)29(25)33)5-6-28(37)36-13-9-21(10-14-36)24(30(38)39)18-35-11-7-20(8-12-35)23-17-34-27-4-2-1-3-22(23)27;1-25-17(24)15(18)11-4-6-22(7-5-11)14(23)3-2-10-8-12(19)16(21)13(20)9-10;1-24-16(23)10-11-4-6-21(7-5-11)15(22)3-2-12-8-13(18)17(20)14(19)9-12;17-14(16(23)24)10-3-5-21(6-4-10)13(22)2-1-9-7-11(18)15(20)12(19)8-9;1-5-3-2-4-6-5;1-2-3/h1-6,15-17,20-21,24,34H,7-14,18H2,(H,38,39);2-3,8-9,11,15H,4-7H2,1H3;2-3,8-9,11H,4-7,10H2,1H3;1-2,7-8,10,14H,3-6H2,(H,23,24);5H,2-4H2,1H3;1H3/b6-5+;2*3-2+;2-1+;;
InChIKeyGPWNPWNIBVSSRR-YAMYKZGXSA-N
MW1834.54 g/mol
LogP16.55
Rot. Bonds19

About acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate

acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate (PubChem CID 158329964) has the molecular formula C87H95Br2F12N7O13 and a molecular weight of 1834.54 g/mol. Its IUPAC name is acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameacetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate
PubChem CID158329964
Molecular FormulaC87H95Br2F12N7O13
Molecular Weight1834.54 g/mol
Exact Mass1831.52
IUPAC Nameacetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate
SMILESCC#N.CC1CCCO1.COC(=O)C(Br)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.COC(=O)CC1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.O=C(O)C(Br)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.O=C(O)C(CN1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C30H32F3N3O3.C17H17BrF3NO3.C17H18F3NO3.C16H15BrF3NO3.C5H10O.C2H3N/c31-25-15-19(16-26(32)29(25)33)5-6-28(37)36-13-9-21(10-14-36)24(30(38)39)18-35-11-7-20(8-12-35)23-17-34-27-4-2-1-3-22(23)27;1-25-17(24)15(18)11-4-6-22(7-5-11)14(23)3-2-10-8-12(19)16(21)13(20)9-10;1-24-16(23)10-11-4-6-21(7-5-11)15(22)3-2-12-8-13(18)17(20)14(19)9-12;17-14(16(23)24)10-3-5-21(6-4-10)13(22)2-1-9-7-11(18)15(20)12(19)8-9;1-5-3-2-4-6-5;1-2-3/h1-6,15-17,20-21,24,34H,7-14,18H2,(H,38,39);2-3,8-9,11,15H,4-7H2,1H3;2-3,8-9,11H,4-7,10H2,1H3;1-2,7-8,10,14H,3-6H2,(H,23,24);5H,2-4H2,1H3;1H3/b6-5+;2*3-2+;2-1+;;
InChIKeyGPWNPWNIBVSSRR-YAMYKZGXSA-N
XLogP16.55
TPSA260.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.54
LogP ≤ 516.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole
CID 158794716
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide
CID 154193945
2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid
CID 67774351
N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide
CID 23633958
2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 11512375
methyl 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate
CID 58617722
4-[(E)-3-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002182
2-[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
CID 67775708
2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
CID 57344296
N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide
CID 76839754
1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 69414612
(E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 45481005

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate?
The IUPAC name of acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate (CID 158329964) is acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate.
What is the SMILES notation for acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate?
The canonical SMILES for acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate is CC#N.CC1CCCO1.COC(=O)C(Br)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.COC(=O)CC1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.O=C(O)C(Br)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.O=C(O)C(CN1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate?
The InChIKey is GPWNPWNIBVSSRR-YAMYKZGXSA-N. The full InChI is InChI=1S/C30H32F3N3O3.C17H17BrF3NO3.C17H18F3NO3.C16H15BrF3NO3.C5H10O.C2H3N/c31-25-15-19(16-26(32)29(25)33)5-6-28(37)36-13-9-21(10-14-36)24(30(38)39)18-35-11-7-20(8-12-35)23-17-34-27-4-2-1-3-22(23)27;1-25-17(24)15(18)11-4-6-22(7-5-11)14(23)3-2-10-8-12(19)16(21)13(20)9-10;1-24-16(23)10-11-4-6-21(7-5-11)15(22)3-2-12-8-13(18)17(20)14(19)9-12;17-14(16(23)24)10-3-5-21(6-4-10)13(22)2-1-9-7-11(18)15(20)12(19)8-9;1-5-3-2-4-6-5;1-2-3/h1-6,15-17,20-21,24,34H,7-14,18H2,(H,38,39);2-3,8-9,11,15H,4-7H2,1H3;2-3,8-9,11H,4-7,10H2,1H3;1-2,7-8,10,14H,3-6H2,(H,23,24);5H,2-4H2,1H3;1H3/b6-5+;2*3-2+;2-1+;;.
What are the key properties of acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate?
acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate has a molecular weight of 1834.54 g/mol, XLogP of 16.55, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;3-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoic acid;methyl 2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate;2-methyloxolane;methyl 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 158329964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).