N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide

C21H16ClF4N3O2 — CID 155452663

IUPACN-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2Nc2ccc(F)cc2C)c(Cl)n1
InChIInChI=1S/C21H16ClF4N3O2/c1-11-9-13(23)4-6-15(11)27-16-5-3-12(21(24,25)26)10-14(16)20(30)28-17-7-8-18(31-2)29-19(17)22/h3-10,27H,1-2H3,(H,28,30)
InChIKeyLORUTOHUKAXNEL-UHFFFAOYSA-N
MW453.82 g/mol
LogP6.21
Rot. Bonds5

About N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide

N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide (PubChem CID 155452663) has the molecular formula C21H16ClF4N3O2 and a molecular weight of 453.82 g/mol. Its IUPAC name is N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide
PubChem CID155452663
Molecular FormulaC21H16ClF4N3O2
Molecular Weight453.82 g/mol
Exact Mass453.09
IUPAC NameN-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2Nc2ccc(F)cc2C)c(Cl)n1
InChIInChI=1S/C21H16ClF4N3O2/c1-11-9-13(23)4-6-15(11)27-16-5-3-12(21(24,25)26)10-14(16)20(30)28-17-7-8-18(31-2)29-19(17)22/h3-10,27H,1-2H3,(H,28,30)
InChIKeyLORUTOHUKAXNEL-UHFFFAOYSA-N
XLogP6.21
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.82
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoro-2-propan-2-ylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide
CID 155452593
2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide
CID 155452862
2-(4-fluoro-2-methylanilino)-N-(3-methoxy-1-methylpyrazol-5-yl)-4-(trifluoromethyl)benzamide
CID 155452612
2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide
CID 155452342
2-(3-cyano-4-fluoro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide
CID 155452867
tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate
CID 170612086
2-chloro-6-(4-fluoro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)benzamide
CID 155452610
N-(2-ethyl-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-4-(trifluoromethoxy)benzamide
CID 155452627
methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate
CID 155452822
methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 171463797
2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 2780354
N-(3-bromophenyl)-2-(4-fluoro-2-methylanilino)-4-(trifluoromethyl)benzamide
CID 155452624

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide (CID 155452663) is N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide is COc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2Nc2ccc(F)cc2C)c(Cl)n1.
What is the InChIKey of N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide?
The InChIKey is LORUTOHUKAXNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O2/c1-11-9-13(23)4-6-15(11)27-16-5-3-12(21(24,25)26)10-14(16)20(30)28-17-7-8-18(31-2)29-19(17)22/h3-10,27H,1-2H3,(H,28,30).
What are the key properties of N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide?
N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide has a molecular weight of 453.82 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 155452663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).