N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate

C42H33BrF6N6O8 — CID 162155880

IUPACN-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccncc1Br.COC(=O)/C=C/c1ccncc1NC(=O)c1cccc(C(F)(F)F)c1.O=C(/C=C/c1ccncc1NC(=O)c1cccc(C(F)(F)F)c1)NO
InChIInChI=1S/C17H13F3N2O3.C16H12F3N3O3.C9H8BrNO2/c1-25-15(23)6-5-11-7-8-21-10-14(11)22-16(24)12-3-2-4-13(9-12)17(18,19)20;17-16(18,19)12-3-1-2-11(8-12)15(24)21-13-9-20-7-6-10(13)4-5-14(23)22-25;1-13-9(12)3-2-7-4-5-11-6-8(7)10/h2-10H,1H3,(H,22,24);1-9,25H,(H,21,24)(H,22,23);2-6H,1H3/b6-5+;5-4+;3-2+
InChIKeyZLUUZSFJNQTATM-RNYCIDFHSA-N
MW943.65 g/mol
LogP8.44
Rot. Bonds10

About N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate

N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate (PubChem CID 162155880) has the molecular formula C42H33BrF6N6O8 and a molecular weight of 943.65 g/mol. Its IUPAC name is N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate.

Molecular Properties

Compound NameN-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate
PubChem CID162155880
Molecular FormulaC42H33BrF6N6O8
Molecular Weight943.65 g/mol
Exact Mass942.14
IUPAC NameN-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccncc1Br.COC(=O)/C=C/c1ccncc1NC(=O)c1cccc(C(F)(F)F)c1.O=C(/C=C/c1ccncc1NC(=O)c1cccc(C(F)(F)F)c1)NO
InChIInChI=1S/C17H13F3N2O3.C16H12F3N3O3.C9H8BrNO2/c1-25-15(23)6-5-11-7-8-21-10-14(11)22-16(24)12-3-2-4-13(9-12)17(18,19)20;17-16(18,19)12-3-1-2-11(8-12)15(24)21-13-9-20-7-6-10(13)4-5-14(23)22-25;1-13-9(12)3-2-7-4-5-11-6-8(7)10/h2-10H,1H3,(H,22,24);1-9,25H,(H,21,24)(H,22,23);2-6H,1H3/b6-5+;5-4+;3-2+
InChIKeyZLUUZSFJNQTATM-RNYCIDFHSA-N
XLogP8.44
TPSA198.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.65
LogP ≤ 58.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-hydroxy-3-[2-[[3-(trifluoromethyl)anilino]methyl]-3-pyridinyl]prop-2-enamide;methyl (E)-3-[2-(bromomethyl)-3-pyridinyl]prop-2-enoate;methyl (E)-3-[2-[[3-(trifluoromethyl)anilino]methyl]-3-pyridinyl]prop-2-enoate
CID 157816397
sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 160604637
5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 161421992

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate?
The IUPAC name of N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate (CID 162155880) is N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate.
What is the SMILES notation for N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate?
The canonical SMILES for N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate is COC(=O)/C=C/c1ccncc1Br.COC(=O)/C=C/c1ccncc1NC(=O)c1cccc(C(F)(F)F)c1.O=C(/C=C/c1ccncc1NC(=O)c1cccc(C(F)(F)F)c1)NO.
What is the InChIKey of N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate?
The InChIKey is ZLUUZSFJNQTATM-RNYCIDFHSA-N. The full InChI is InChI=1S/C17H13F3N2O3.C16H12F3N3O3.C9H8BrNO2/c1-25-15(23)6-5-11-7-8-21-10-14(11)22-16(24)12-3-2-4-13(9-12)17(18,19)20;17-16(18,19)12-3-1-2-11(8-12)15(24)21-13-9-20-7-6-10(13)4-5-14(23)22-25;1-13-9(12)3-2-7-4-5-11-6-8(7)10/h2-10H,1H3,(H,22,24);1-9,25H,(H,21,24)(H,22,23);2-6H,1H3/b6-5+;5-4+;3-2+.
What are the key properties of N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate?
N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate has a molecular weight of 943.65 g/mol, XLogP of 8.44, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate is sourced from PubChem (CID 162155880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).