tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide

C19H22ClF3N3O2- — CID 159302107

IUPACtert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide
SMILESCC(C)(C)[N-]Cc1ccc(OC(F)(F)F)c(Cl)c1.Cc1cc(C(N)=O)ccn1
InChIInChI=1S/C12H14ClF3NO.C7H8N2O/c1-11(2,3)17-7-8-4-5-10(9(13)6-8)18-12(14,15)16;1-5-4-6(7(8)10)2-3-9-5/h4-6H,7H2,1-3H3;2-4H,1H3,(H2,8,10)/q-1;
InChIKeyLBLRBGQZKHYSEK-UHFFFAOYSA-N
MW416.85 g/mol
LogP5.40
Rot. Bonds4

About tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide

tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide (PubChem CID 159302107) has the molecular formula C19H22ClF3N3O2- and a molecular weight of 416.85 g/mol. Its IUPAC name is tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide.

Molecular Properties

Compound Nametert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide
PubChem CID159302107
Molecular FormulaC19H22ClF3N3O2-
Molecular Weight416.85 g/mol
Exact Mass416.14
IUPAC Nametert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide
SMILESCC(C)(C)[N-]Cc1ccc(OC(F)(F)F)c(Cl)c1.Cc1cc(C(N)=O)ccn1
InChIInChI=1S/C12H14ClF3NO.C7H8N2O/c1-11(2,3)17-7-8-4-5-10(9(13)6-8)18-12(14,15)16;1-5-4-6(7(8)10)2-3-9-5/h4-6H,7H2,1-3H3;2-4H,1H3,(H2,8,10)/q-1;
InChIKeyLBLRBGQZKHYSEK-UHFFFAOYSA-N
XLogP5.40
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.85
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
CID 171930589
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate
CID 174912242
3-chloro-4-[(3,4-dichlorophenyl)methoxy]benzamide
CID 91683401
2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
CID 146002660
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 171367561
3-chloro-4-[(4-fluorophenyl)methoxy]benzamide
CID 91681954
N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-(2-cyclopropyl-2-oxoethyl)pyridine-4-carboxamide
CID 157131864
N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyridine-4-carboxamide
CID 168841046
4-(trifluoromethoxy)-3-(trifluoromethyl)benzamide
CID 170999511
4-chloro-2-methyl-5-(trifluoromethoxy)pyridine
CID 70832767
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
CID 162622394

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide?
The IUPAC name of tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide (CID 159302107) is tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide.
What is the SMILES notation for tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide?
The canonical SMILES for tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide is CC(C)(C)[N-]Cc1ccc(OC(F)(F)F)c(Cl)c1.Cc1cc(C(N)=O)ccn1.
What is the InChIKey of tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide?
The InChIKey is LBLRBGQZKHYSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3NO.C7H8N2O/c1-11(2,3)17-7-8-4-5-10(9(13)6-8)18-12(14,15)16;1-5-4-6(7(8)10)2-3-9-5/h4-6H,7H2,1-3H3;2-4H,1H3,(H2,8,10)/q-1;.
What are the key properties of tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide?
tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide has a molecular weight of 416.85 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide is sourced from PubChem (CID 159302107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).