2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile

C50H55F9N6O3 — CID 161419924

IUPAC2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile
SMILESCC(C)c1ccc(C#N)c(OC(F)(F)F)c1.CC(C)c1ccc(OC(F)(F)F)c(C#N)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cnc(C#N)nc1.Cc1cc(C(C)C)cc(C)n1
InChIInChI=1S/2C11H10F3NO.C10H11F3O.C10H15N.C8H9N3/c1-7(2)8-3-4-10(9(5-8)6-15)16-11(12,13)14;1-7(2)8-3-4-9(6-15)10(5-8)16-11(12,13)14;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)10-5-8(3)11-9(4)6-10;1-6(2)7-4-10-8(3-9)11-5-7/h2*3-5,7H,1-2H3;3-7H,1-2H3;5-7H,1-4H3;4-6H,1-2H3
InChIKeyVWPAJDYBZFXPPT-UHFFFAOYSA-N
MW959.01 g/mol
LogP15.16
Rot. Bonds8

About 2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile

2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile (PubChem CID 161419924) has the molecular formula C50H55F9N6O3 and a molecular weight of 959.01 g/mol. Its IUPAC name is 2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile
PubChem CID161419924
Molecular FormulaC50H55F9N6O3
Molecular Weight959.01 g/mol
Exact Mass958.42
IUPAC Name2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile
SMILESCC(C)c1ccc(C#N)c(OC(F)(F)F)c1.CC(C)c1ccc(OC(F)(F)F)c(C#N)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cnc(C#N)nc1.Cc1cc(C(C)C)cc(C)n1
InChIInChI=1S/2C11H10F3NO.C10H11F3O.C10H15N.C8H9N3/c1-7(2)8-3-4-10(9(5-8)6-15)16-11(12,13)14;1-7(2)8-3-4-9(6-15)10(5-8)16-11(12,13)14;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)10-5-8(3)11-9(4)6-10;1-6(2)7-4-10-8(3-9)11-5-7/h2*3-5,7H,1-2H3;3-7H,1-2H3;5-7H,1-4H3;4-6H,1-2H3
InChIKeyVWPAJDYBZFXPPT-UHFFFAOYSA-N
XLogP15.16
TPSA137.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.01
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile with MolForge

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Related Compounds

6-Ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 118753247
Brd4 D1-IN-2
CID 163196284
2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine
CID 166119761
2-[2-[4-(5-Aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 90312726
5-[3-Fluoro-2''-(pyrimidin-2-yloxy)-4''-(trifluoromethyl)biphenyl-4-yl]pyrazin-2-amine
CID 90312947
6-Ethyl-5-[3-[2-methoxy-4-(4-pyridyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
CID 86577876
4-[4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile
CID 155561673
6-ethyl-5-[(3R)-3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 155567210
2-(Oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile
CID 71295205
4-{[4'-(2-Aminopyrimidin-5-yl)-3'-fluorobiphenyl-2-yl]oxy}pyridine-2-carbonitrile
CID 90313137
6-Amino-3-[3-fluoro-2'-(pyrimidin-2-yloxy)-4'-(trifluoromethyl)biphenyl-4-yl]pyrazine-2-carbonitrile
CID 90313379
5-(3-Fluoro-2'-{[2-(trifluoromethyl)pyridin-4-yl]oxy}biphenyl-4-yl)pyrimidin-2-amine
CID 90313416

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile (CID 161419924) is 2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile is CC(C)c1ccc(C#N)c(OC(F)(F)F)c1.CC(C)c1ccc(OC(F)(F)F)c(C#N)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cnc(C#N)nc1.Cc1cc(C(C)C)cc(C)n1.
What is the InChIKey of 2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile?
The InChIKey is VWPAJDYBZFXPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10F3NO.C10H11F3O.C10H15N.C8H9N3/c1-7(2)8-3-4-10(9(5-8)6-15)16-11(12,13)14;1-7(2)8-3-4-9(6-15)10(5-8)16-11(12,13)14;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)10-5-8(3)11-9(4)6-10;1-6(2)7-4-10-8(3-9)11-5-7/h2*3-5,7H,1-2H3;3-7H,1-2H3;5-7H,1-4H3;4-6H,1-2H3.
What are the key properties of 2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile?
2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile has a molecular weight of 959.01 g/mol, XLogP of 15.16, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-propan-2-ylpyridine;5-propan-2-ylpyrimidine-2-carbonitrile;1-propan-2-yl-3-(trifluoromethoxy)benzene;4-propan-2-yl-2-(trifluoromethoxy)benzonitrile;5-propan-2-yl-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 161419924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).