methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate

C16H18F3N3O3 — CID 146099466

IUPACmethyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H18F3N3O3/c1-25-15(24)6-5-14(23)22-8-2-7-21(9-10-22)13-4-3-12(11-20-13)16(17,18)19/h3-6,11H,2,7-10H2,1H3/b6-5+
InChIKeyJPLZLGIWXWVWRP-AATRIKPKSA-N
MW357.33 g/mol
LogP1.87
Rot. Bonds3

About methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate

methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate (PubChem CID 146099466) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate
PubChem CID146099466
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Namemethyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H18F3N3O3/c1-25-15(24)6-5-14(23)22-8-2-7-21(9-10-22)13-4-3-12(11-20-13)16(17,18)19/h3-6,11H,2,7-10H2,1H3/b6-5+
InChIKeyJPLZLGIWXWVWRP-AATRIKPKSA-N
XLogP1.87
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide
CID 29303701
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide
CID 46692364
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
(E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 26900143
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
(E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 26661653
2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 4530139
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
CID 55701768

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate (CID 146099466) is methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate is COC(=O)/C=C/C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate?
The InChIKey is JPLZLGIWXWVWRP-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-25-15(24)6-5-14(23)22-8-2-7-21(9-10-22)13-4-3-12(11-20-13)16(17,18)19/h3-6,11H,2,7-10H2,1H3/b6-5+.
What are the key properties of methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate?
methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate has a molecular weight of 357.33 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate is sourced from PubChem (CID 146099466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).