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

C18H21ClF3N3O — CID 174687552

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyridine-4-carboxamide
SMILESCC(C)(C)NCc1cccc(C(F)(F)F)c1Cl.NC(=O)c1ccncc1
InChIInChI=1S/C12H15ClF3N.C6H6N2O/c1-11(2,3)17-7-8-5-4-6-9(10(8)13)12(14,15)16;7-6(9)5-1-3-8-4-2-5/h4-6,17H,7H2,1-3H3;1-4H,(H2,7,9)
InChIKeyWGSUAHXAAWEION-UHFFFAOYSA-N
MW387.83 g/mol
LogP4.43
Rot. Bonds3

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

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyridine-4-carboxamide (PubChem CID 174687552) has the molecular formula C18H21ClF3N3O and a molecular weight of 387.83 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyridine-4-carboxamide
PubChem CID174687552
Molecular FormulaC18H21ClF3N3O
Molecular Weight387.83 g/mol
Exact Mass387.13
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyridine-4-carboxamide
SMILESCC(C)(C)NCc1cccc(C(F)(F)F)c1Cl.NC(=O)c1ccncc1
InChIInChI=1S/C12H15ClF3N.C6H6N2O/c1-11(2,3)17-7-8-5-4-6-9(10(8)13)12(14,15)16;7-6(9)5-1-3-8-4-2-5/h4-6,17H,7H2,1-3H3;1-4H,(H2,7,9)
InChIKeyWGSUAHXAAWEION-UHFFFAOYSA-N
XLogP4.43
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide
CID 162622857
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 83295681
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3-methyl-2-oxobutyl)pyridine-4-carboxamide
CID 149183035
N-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;2-methylpropan-2-amine
CID 171929449
propan-2-one;pyridine-4-carboxamide
CID 174689468
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(2-oxopropyl)pyridine-4-carboxamide
CID 159933164
1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea
CID 25119147
3-[[2-(trifluoromethyl)phenyl]methylamino]benzamide
CID 28650471
2-chloro-3-(trifluoromethyl)benzamide
CID 3861109
N-[(2,3-dichlorophenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17293607
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
CID 162622394
2-[[2-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 67518329

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyridine-4-carboxamide?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyridine-4-carboxamide (CID 174687552) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyridine-4-carboxamide.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyridine-4-carboxamide?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyridine-4-carboxamide is CC(C)(C)NCc1cccc(C(F)(F)F)c1Cl.NC(=O)c1ccncc1.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyridine-4-carboxamide?
The InChIKey is WGSUAHXAAWEION-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N.C6H6N2O/c1-11(2,3)17-7-8-5-4-6-9(10(8)13)12(14,15)16;7-6(9)5-1-3-8-4-2-5/h4-6,17H,7H2,1-3H3;1-4H,(H2,7,9).
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyridine-4-carboxamide?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyridine-4-carboxamide has a molecular weight of 387.83 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyridine-4-carboxamide is sourced from PubChem (CID 174687552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).