N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide

C19H23ClF3N3O2 — CID 171930589

IUPACN-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
SMILESCC(C)(C)NCc1ccc(OC(F)(F)F)c(Cl)c1.Cc1cc(C(N)=O)ccn1
InChIInChI=1S/C12H15ClF3NO.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/h4-6,17H,7H2,1-3H3;2-4H,1H3,(H2,8,10)
InChIKeyBDRYPSPOLIHLLE-UHFFFAOYSA-N
MW417.86 g/mol
LogP4.62
Rot. Bonds4

About N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide

N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide (PubChem CID 171930589) has the molecular formula C19H23ClF3N3O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
PubChem CID171930589
Molecular FormulaC19H23ClF3N3O2
Molecular Weight417.86 g/mol
Exact Mass417.14
IUPAC NameN-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
SMILESCC(C)(C)NCc1ccc(OC(F)(F)F)c(Cl)c1.Cc1cc(C(N)=O)ccn1
InChIInChI=1S/C12H15ClF3NO.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/h4-6,17H,7H2,1-3H3;2-4H,1H3,(H2,8,10)
InChIKeyBDRYPSPOLIHLLE-UHFFFAOYSA-N
XLogP4.62
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide
CID 159302107
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
CID 162622394
3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 63902473
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-(2-cyclopropyl-2-oxoethyl)pyridine-4-carboxamide
CID 157131864
methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate
CID 63949713
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]ethanol
CID 55219524
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-N-methylpropanamide
CID 63058039
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-N-ethylacetamide
CID 63056680
N-[[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methyl]-2-methylpropan-2-amine
CID 81152126
N-[[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 59768534

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide?
The IUPAC name of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide (CID 171930589) is N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide is CC(C)(C)NCc1ccc(OC(F)(F)F)c(Cl)c1.Cc1cc(C(N)=O)ccn1.
What is the InChIKey of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide?
The InChIKey is BDRYPSPOLIHLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO.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/h4-6,17H,7H2,1-3H3;2-4H,1H3,(H2,8,10).
What are the key properties of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide?
N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide has a molecular weight of 417.86 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide is sourced from PubChem (CID 171930589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).