N-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide

C24H14ClF6N5O3 — CID 155658357

IUPACN-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)N(Cl)c3ccc(O)cn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H14ClF6N5O3/c25-36(19-6-4-16(37)11-34-19)21(39)17-9-12(3-5-18(17)24(29,30)31)1-2-13-7-14(20(38)35-22(32)33)10-15(8-13)23(26,27)28/h3-11,37H,(H4,32,33,35,38)
InChIKeyMYTQUSMFTACDMF-UHFFFAOYSA-N
MW569.85 g/mol
LogP4.44
Rot. Bonds3

About N-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide

N-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide (PubChem CID 155658357) has the molecular formula C24H14ClF6N5O3 and a molecular weight of 569.85 g/mol. Its IUPAC name is N-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide
PubChem CID155658357
Molecular FormulaC24H14ClF6N5O3
Molecular Weight569.85 g/mol
Exact Mass569.07
IUPAC NameN-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)N(Cl)c3ccc(O)cn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H14ClF6N5O3/c25-36(19-6-4-16(37)11-34-19)21(39)17-9-12(3-5-18(17)24(29,30)31)1-2-13-7-14(20(38)35-22(32)33)10-15(8-13)23(26,27)28/h3-11,37H,(H4,32,33,35,38)
InChIKeyMYTQUSMFTACDMF-UHFFFAOYSA-N
XLogP4.44
TPSA134.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.85
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide
CID 157074849
tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 146030486
3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 22076624
5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride
CID 162263386
methyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate
CID 137380268
N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide
CID 14346364
ethyl 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoate
CID 167167600
3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 22077764
6-tert-butyl-N,N-dimethyl-4-(trifluoromethyl)pyridine-3-carboxamide
CID 121391254
bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide
CID 162041126
N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide
CID 15290113
4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18925711

Frequently Asked Questions

What is the IUPAC name of N-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide (CID 155658357) is N-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)N(Cl)c3ccc(O)cn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide?
The InChIKey is MYTQUSMFTACDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF6N5O3/c25-36(19-6-4-16(37)11-34-19)21(39)17-9-12(3-5-18(17)24(29,30)31)1-2-13-7-14(20(38)35-22(32)33)10-15(8-13)23(26,27)28/h3-11,37H,(H4,32,33,35,38).
What are the key properties of N-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide?
N-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide has a molecular weight of 569.85 g/mol, XLogP of 4.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 155658357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).