N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide

C28H22ClFN4O3 — CID 174363487

IUPACN'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide
SMILES[H]/N=C(\C(=O)c1ccccc1CNC(=O)C(=O)NCC#N)C1(c2cccc(-c3ccc(F)cc3)c2Cl)CC1
InChIInChI=1S/C28H22ClFN4O3/c29-23-20(17-8-10-19(30)11-9-17)6-3-7-22(23)28(12-13-28)25(32)24(35)21-5-2-1-4-18(21)16-34-27(37)26(36)33-15-14-31/h1-11,32H,12-13,15-16H2,(H,33,36)(H,34,37)/b32-25+
InChIKeyDWDHSRSHOTUIPE-WGPBWIAQSA-N
MW516.96 g/mol
LogP4.34
Rot. Bonds8

About N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide

N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide (PubChem CID 174363487) has the molecular formula C28H22ClFN4O3 and a molecular weight of 516.96 g/mol. Its IUPAC name is N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide.

Molecular Properties

Compound NameN'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide
PubChem CID174363487
Molecular FormulaC28H22ClFN4O3
Molecular Weight516.96 g/mol
Exact Mass516.14
IUPAC NameN'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide
SMILES[H]/N=C(\C(=O)c1ccccc1CNC(=O)C(=O)NCC#N)C1(c2cccc(-c3ccc(F)cc3)c2Cl)CC1
InChIInChI=1S/C28H22ClFN4O3/c29-23-20(17-8-10-19(30)11-9-17)6-3-7-22(23)28(12-13-28)25(32)24(35)21-5-2-1-4-18(21)16-34-27(37)26(36)33-15-14-31/h1-11,32H,12-13,15-16H2,(H,33,36)(H,34,37)/b32-25+
InChIKeyDWDHSRSHOTUIPE-WGPBWIAQSA-N
XLogP4.34
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.96
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide
CID 171821387
N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol
CID 171821755
N-(cyanomethylcarbamoyl)-2-[2-(4-fluorophenyl)ethyl]benzamide
CID 18421684
2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide
CID 171822436
N-[(4-fluorophenyl)methyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 44996870
1-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 110438414
N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline
CID 171822269
N-(cyanomethyl)-N'-(2,6-diethylphenyl)oxamide
CID 43315674
2-(2-chloro-4-fluorophenyl)-N-(cyanomethyl)acetamide
CID 126773085
2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid
CID 126499379
bis[2-(4-fluorophenyl)phenyl]methanone
CID 141033453
CID 171822118
CID 171822118

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide?
The IUPAC name of N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide (CID 174363487) is N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide.
What is the SMILES notation for N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide?
The canonical SMILES for N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide is [H]/N=C(\C(=O)c1ccccc1CNC(=O)C(=O)NCC#N)C1(c2cccc(-c3ccc(F)cc3)c2Cl)CC1.
What is the InChIKey of N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide?
The InChIKey is DWDHSRSHOTUIPE-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H22ClFN4O3/c29-23-20(17-8-10-19(30)11-9-17)6-3-7-22(23)28(12-13-28)25(32)24(35)21-5-2-1-4-18(21)16-34-27(37)26(36)33-15-14-31/h1-11,32H,12-13,15-16H2,(H,33,36)(H,34,37)/b32-25+.
What are the key properties of N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide?
N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide has a molecular weight of 516.96 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide is sourced from PubChem (CID 174363487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).