tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride

C30H26ClF12N7O2 — CID 158716032

IUPACtert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)(F)F)cn1.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)(F)F)cn1
InChIInChI=1S/C18H17F6N3O2.C12H8F6N4.ClH/c1-16(2,3)29-14(28)5-4-11-6-12(13(9-25-11)17(19,20)21)10-7-26-15(27-8-10)18(22,23)24;13-11(14,15)9-5-20-7(2-19)1-8(9)6-3-21-10(22-4-6)12(16,17)18;/h6-9H,4-5H2,1-3H3;1,3-5H,2,19H2;1H
InChIKeyYMZJBRNTNISBTJ-UHFFFAOYSA-N
MW780.01 g/mol
LogP8.31
Rot. Bonds6

About tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride

tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride (PubChem CID 158716032) has the molecular formula C30H26ClF12N7O2 and a molecular weight of 780.01 g/mol. Its IUPAC name is tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride
PubChem CID158716032
Molecular FormulaC30H26ClF12N7O2
Molecular Weight780.01 g/mol
Exact Mass779.16
IUPAC Nametert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)(F)F)cn1.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)(F)F)cn1
InChIInChI=1S/C18H17F6N3O2.C12H8F6N4.ClH/c1-16(2,3)29-14(28)5-4-11-6-12(13(9-25-11)17(19,20)21)10-7-26-15(27-8-10)18(22,23)24;13-11(14,15)9-5-20-7(2-19)1-8(9)6-3-21-10(22-4-6)12(16,17)18;/h6-9H,4-5H2,1-3H3;1,3-5H,2,19H2;1H
InChIKeyYMZJBRNTNISBTJ-UHFFFAOYSA-N
XLogP8.31
TPSA129.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.01
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride with MolForge

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Related Compounds

Ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 23581276
Tert-butyl 3-[2-[[4-(aminomethyl)phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate
CID 54131890
3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid methyl ester
CID 57761814
(4-{4-[2-(6-Trifluoromethyl-pyridin-3-ylamino)-pyrimidin-5-yl]-phenyl}-cyclohexyl)-acetic acid methyl ester
CID 66615828
Methyl 2-methyl-4-phenyl-3-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]butanoate
CID 68282966
4-[1-(6-Aminopyridin-3-yl)-2,2-dipyridin-3-ylethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 87236042
Tert-butyl 4-[5-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
CID 90007775
Methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetate
CID 90040587
Ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-2-yl]propanoate
CID 118092561
Ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-2-yl]propanoate
CID 118092859
Ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-2-yl]propanoate
CID 118092875
Ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-2-yl]propanoate
CID 118092929

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride?
The IUPAC name of tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride (CID 158716032) is tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride.
What is the SMILES notation for tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride?
The canonical SMILES for tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride is CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)(F)F)cn1.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)(F)F)cn1.
What is the InChIKey of tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride?
The InChIKey is YMZJBRNTNISBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O2.C12H8F6N4.ClH/c1-16(2,3)29-14(28)5-4-11-6-12(13(9-25-11)17(19,20)21)10-7-26-15(27-8-10)18(22,23)24;13-11(14,15)9-5-20-7(2-19)1-8(9)6-3-21-10(22-4-6)12(16,17)18;/h6-9H,4-5H2,1-3H3;1,3-5H,2,19H2;1H.
What are the key properties of tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride?
tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride has a molecular weight of 780.01 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride is sourced from PubChem (CID 158716032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).