(2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide

C30H28F5N5O3 — CID 123394141

IUPAC(2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide
SMILES[H]/N=C(/C/C=C(C)/C=C/C(=O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C(F)(F)F)c2o1)N=C
InChIInChI=1S/C30H28F5N5O3/c1-18(3-7-25(36)37-2)4-8-26(41)39-17-22-14-21-13-20(15-23(27(21)43-22)30(33,34)35)24-6-5-19(16-38-24)28(42)40-11-9-29(31,32)10-12-40/h3-6,8,13-16,36H,2,7,9-12,17H2,1H3,(H,39,41)/b8-4+,18-3+,36-25-
InChIKeyUNPBKQDKLBXWNN-NKRAIQEXSA-N
MW601.58 g/mol
LogP6.57
Rot. Bonds8

About (2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide

(2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide (PubChem CID 123394141) has the molecular formula C30H28F5N5O3 and a molecular weight of 601.58 g/mol. Its IUPAC name is (2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide
PubChem CID123394141
Molecular FormulaC30H28F5N5O3
Molecular Weight601.58 g/mol
Exact Mass601.21
IUPAC Name(2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide
SMILES[H]/N=C(/C/C=C(C)/C=C/C(=O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C(F)(F)F)c2o1)N=C
InChIInChI=1S/C30H28F5N5O3/c1-18(3-7-25(36)37-2)4-8-26(41)39-17-22-14-21-13-20(15-23(27(21)43-22)30(33,34)35)24-6-5-19(16-38-24)28(42)40-11-9-29(31,32)10-12-40/h3-6,8,13-16,36H,2,7,9-12,17H2,1H3,(H,39,41)/b8-4+,18-3+,36-25-
InChIKeyUNPBKQDKLBXWNN-NKRAIQEXSA-N
XLogP6.57
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide with MolForge

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Related Compounds

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764350
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764130
N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide
CID 123832830
(2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide
CID 139452011
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methylcarbamic acid
CID 130176907
(4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone
CID 139452065
3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6,7-difluoro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123550292
6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid
CID 144770868
[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane
CID 144770591
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
[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 121428261
4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid
CID 151905437

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide (CID 123394141) is (2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide is [H]/N=C(/C/C=C(C)/C=C/C(=O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C(F)(F)F)c2o1)N=C.
What is the InChIKey of (2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide?
The InChIKey is UNPBKQDKLBXWNN-NKRAIQEXSA-N. The full InChI is InChI=1S/C30H28F5N5O3/c1-18(3-7-25(36)37-2)4-8-26(41)39-17-22-14-21-13-20(15-23(27(21)43-22)30(33,34)35)24-6-5-19(16-38-24)28(42)40-11-9-29(31,32)10-12-40/h3-6,8,13-16,36H,2,7,9-12,17H2,1H3,(H,39,41)/b8-4+,18-3+,36-25-.
What are the key properties of (2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide?
(2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide has a molecular weight of 601.58 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide is sourced from PubChem (CID 123394141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).