(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol

C64H62F6N6O9 — CID 158156171

IUPAC(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol
SMILESCc1cc(-c2ccc(C(=O)N3CCC(O)(C(F)(F)F)CC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.Cc1cc(-c2ccc(C(=O)O)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.OC1(C(F)(F)F)CCNCC1
InChIInChI=1S/C32H30F3N3O4.C26H22N2O4.C6H10F3NO/c1-20-16-24(22-4-6-23(7-5-22)30(40)38-14-12-31(41,13-15-38)32(33,34)35)17-25-18-27(42-29(20)25)10-9-26(39)8-2-21-3-11-28(36)37-19-21;1-16-12-20(18-4-6-19(7-5-18)26(30)31)13-21-14-23(32-25(16)21)10-9-22(29)8-2-17-3-11-24(27)28-15-17;7-6(8,9)5(11)1-3-10-4-2-5/h2-8,11,16-19,41H,9-10,12-15H2,1H3,(H2,36,37);2-8,11-15H,9-10H2,1H3,(H2,27,28)(H,30,31);10-11H,1-4H2/b2*8-2+;
InChIKeyFVSFBNWGLVFHGT-IYZYVRMPSA-N
MW1173.22 g/mol
LogP12.09
Rot. Bonds14

About (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol

(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol (PubChem CID 158156171) has the molecular formula C64H62F6N6O9 and a molecular weight of 1173.22 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol.

Molecular Properties

Compound Name(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol
PubChem CID158156171
Molecular FormulaC64H62F6N6O9
Molecular Weight1173.22 g/mol
Exact Mass1172.45
IUPAC Name(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol
SMILESCc1cc(-c2ccc(C(=O)N3CCC(O)(C(F)(F)F)CC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.Cc1cc(-c2ccc(C(=O)O)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.OC1(C(F)(F)F)CCNCC1
InChIInChI=1S/C32H30F3N3O4.C26H22N2O4.C6H10F3NO/c1-20-16-24(22-4-6-23(7-5-22)30(40)38-14-12-31(41,13-15-38)32(33,34)35)17-25-18-27(42-29(20)25)10-9-26(39)8-2-21-3-11-28(36)37-19-21;1-16-12-20(18-4-6-19(7-5-18)26(30)31)13-21-14-23(32-25(16)21)10-9-22(29)8-2-17-3-11-24(27)28-15-17;7-6(8,9)5(11)1-3-10-4-2-5/h2-8,11,16-19,41H,9-10,12-15H2,1H3,(H2,36,37);2-8,11-15H,9-10H2,1H3,(H2,27,28)(H,30,31);10-11H,1-4H2/b2*8-2+;
InChIKeyFVSFBNWGLVFHGT-IYZYVRMPSA-N
XLogP12.09
TPSA248.34 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001173.22
LogP ≤ 512.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;3-fluoro-3-methylpyrrolidine
CID 161072915
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;3-(trifluoromethyl)pyrrolidin-3-ol
CID 158815583
(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one
CID 158113001
(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 159029436
(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 160957130
(E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 158468243
(E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 157222722
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one
CID 158347806
(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 158081728
3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123525221
(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 160967384
3-(6-amino-3-pyridinyl)-N-[[7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123612711

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol?
The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol (CID 158156171) is (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol.
What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol?
The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol is Cc1cc(-c2ccc(C(=O)N3CCC(O)(C(F)(F)F)CC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.Cc1cc(-c2ccc(C(=O)O)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.OC1(C(F)(F)F)CCNCC1.
What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol?
The InChIKey is FVSFBNWGLVFHGT-IYZYVRMPSA-N. The full InChI is InChI=1S/C32H30F3N3O4.C26H22N2O4.C6H10F3NO/c1-20-16-24(22-4-6-23(7-5-22)30(40)38-14-12-31(41,13-15-38)32(33,34)35)17-25-18-27(42-29(20)25)10-9-26(39)8-2-21-3-11-28(36)37-19-21;1-16-12-20(18-4-6-19(7-5-18)26(30)31)13-21-14-23(32-25(16)21)10-9-22(29)8-2-17-3-11-24(27)28-15-17;7-6(8,9)5(11)1-3-10-4-2-5/h2-8,11,16-19,41H,9-10,12-15H2,1H3,(H2,36,37);2-8,11-15H,9-10H2,1H3,(H2,27,28)(H,30,31);10-11H,1-4H2/b2*8-2+;.
What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol?
(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol has a molecular weight of 1173.22 g/mol, XLogP of 12.09, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol is sourced from PubChem (CID 158156171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).