carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate

C18H11Cl2F3N6O6 — CID 175460502

IUPACcarbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate
SMILESCOc1ncc(Oc2c(Cl)cc(NN=C(C#N)C(=O)OC(N)=O)cc2Cl)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C18H11Cl2F3N6O6/c1-33-14-11(27-16(31)18(21,22)23)4-8(6-26-14)34-13-9(19)2-7(3-10(13)20)28-29-12(5-24)15(30)35-17(25)32/h2-4,6,28H,1H3,(H2,25,32)(H,27,31)
InChIKeyDCSSDWFXWWXPIX-UHFFFAOYSA-N
MW535.22 g/mol
LogP3.60
Rot. Bonds7

About carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate

carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate (PubChem CID 175460502) has the molecular formula C18H11Cl2F3N6O6 and a molecular weight of 535.22 g/mol. Its IUPAC name is carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Namecarbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate
PubChem CID175460502
Molecular FormulaC18H11Cl2F3N6O6
Molecular Weight535.22 g/mol
Exact Mass534.01
IUPAC Namecarbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate
SMILESCOc1ncc(Oc2c(Cl)cc(NN=C(C#N)C(=O)OC(N)=O)cc2Cl)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C18H11Cl2F3N6O6/c1-33-14-11(27-16(31)18(21,22)23)4-8(6-26-14)34-13-9(19)2-7(3-10(13)20)28-29-12(5-24)15(30)35-17(25)32/h2-4,6,28H,1H3,(H2,25,32)(H,27,31)
InChIKeyDCSSDWFXWWXPIX-UHFFFAOYSA-N
XLogP3.60
TPSA178.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.22
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate with MolForge

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Related Compounds

carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate
CID 175460489
carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate
CID 175227043
carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate
CID 175217222
5-(4-amino-2,6-dichlorophenoxy)-2-methoxy-N-methylpyridine-3-carboxamide
CID 163293534
methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 72791009
methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate
CID 138395565
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 156644776
2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile
CID 169340160
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 164765758
(1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172977042
methyl (2Z)-2-cyano-2-[(2,4,6-trichlorophenyl)hydrazinylidene]acetate
CID 6199684
(1E)-N-(3,5-dichloroanilino)-2-(3,4-dimethoxyphenyl)-2-oxoethanimidoyl cyanide
CID 135348499

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate?
The IUPAC name of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate (CID 175460502) is carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate.
What is the SMILES notation for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate?
The canonical SMILES for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate is COc1ncc(Oc2c(Cl)cc(NN=C(C#N)C(=O)OC(N)=O)cc2Cl)cc1NC(=O)C(F)(F)F.
What is the InChIKey of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate?
The InChIKey is DCSSDWFXWWXPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N6O6/c1-33-14-11(27-16(31)18(21,22)23)4-8(6-26-14)34-13-9(19)2-7(3-10(13)20)28-29-12(5-24)15(30)35-17(25)32/h2-4,6,28H,1H3,(H2,25,32)(H,27,31).
What are the key properties of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate?
carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate has a molecular weight of 535.22 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate is sourced from PubChem (CID 175460502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).