methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride

C30H23ClF6N4O4 — CID 157103254

IUPACmethyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1C#N.COC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1CN.Cl
InChIInChI=1S/C15H13F3N2O2.C15H9F3N2O2.ClH/c2*1-22-14(21)12-8-20-13(6-10(12)7-19)9-2-4-11(5-3-9)15(16,17)18;/h2-6,8H,7,19H2,1H3;2-6,8H,1H3;1H
InChIKeyVYKWAFMKMHIVHN-UHFFFAOYSA-N
MW652.98 g/mol
LogP6.86
Rot. Bonds5

About methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride

methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride (PubChem CID 157103254) has the molecular formula C30H23ClF6N4O4 and a molecular weight of 652.98 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride
PubChem CID157103254
Molecular FormulaC30H23ClF6N4O4
Molecular Weight652.98 g/mol
Exact Mass652.13
IUPAC Namemethyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1C#N.COC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1CN.Cl
InChIInChI=1S/C15H13F3N2O2.C15H9F3N2O2.ClH/c2*1-22-14(21)12-8-20-13(6-10(12)7-19)9-2-4-11(5-3-9)15(16,17)18;/h2-6,8H,7,19H2,1H3;2-6,8H,1H3;1H
InChIKeyVYKWAFMKMHIVHN-UHFFFAOYSA-N
XLogP6.86
TPSA128.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.98
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate
CID 177153446
4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 141441781
5-ethyl-2-[4-(trifluoromethyl)phenyl]pyridin-4-amine
CID 66691557
methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate
CID 131470636
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610
methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
CID 118008295
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 133089897
methyl 2-chloro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 87395859

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride (CID 157103254) is methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride is COC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1C#N.COC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1CN.Cl.
What is the InChIKey of methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride?
The InChIKey is VYKWAFMKMHIVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2.C15H9F3N2O2.ClH/c2*1-22-14(21)12-8-20-13(6-10(12)7-19)9-2-4-11(5-3-9)15(16,17)18;/h2-6,8H,7,19H2,1H3;2-6,8H,1H3;1H.
What are the key properties of methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride?
methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 652.98 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 157103254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).