N-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide

C21H18ClF4N5O — CID 175958091

IUPACN-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide
SMILESC=Cn1ccnc1N(CC(=O)N(C)c1ccc(F)c(Cl)c1)c1cc(C(F)(F)F)cc(C)n1
InChIInChI=1S/C21H18ClF4N5O/c1-4-30-8-7-27-20(30)31(18-10-14(21(24,25)26)9-13(2)28-18)12-19(32)29(3)15-5-6-17(23)16(22)11-15/h4-11H,1,12H2,2-3H3
InChIKeyWWMCPQHVFLIHAX-UHFFFAOYSA-N
MW467.85 g/mol
LogP5.30
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide

N-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide (PubChem CID 175958091) has the molecular formula C21H18ClF4N5O and a molecular weight of 467.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide
PubChem CID175958091
Molecular FormulaC21H18ClF4N5O
Molecular Weight467.85 g/mol
Exact Mass467.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide
SMILESC=Cn1ccnc1N(CC(=O)N(C)c1ccc(F)c(Cl)c1)c1cc(C(F)(F)F)cc(C)n1
InChIInChI=1S/C21H18ClF4N5O/c1-4-30-8-7-27-20(30)31(18-10-14(21(24,25)26)9-13(2)28-18)12-19(32)29(3)15-5-6-17(23)16(22)11-15/h4-11H,1,12H2,2-3H3
InChIKeyWWMCPQHVFLIHAX-UHFFFAOYSA-N
XLogP5.30
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.85
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide (CID 175958091) is N-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide is C=Cn1ccnc1N(CC(=O)N(C)c1ccc(F)c(Cl)c1)c1cc(C(F)(F)F)cc(C)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide?
The InChIKey is WWMCPQHVFLIHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N5O/c1-4-30-8-7-27-20(30)31(18-10-14(21(24,25)26)9-13(2)28-18)12-19(32)29(3)15-5-6-17(23)16(22)11-15/h4-11H,1,12H2,2-3H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide?
N-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide has a molecular weight of 467.85 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(1-ethenylimidazol-2-yl)-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-N-methylacetamide is sourced from PubChem (CID 175958091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).