3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine

C36H45F6N3O — CID 145126804

IUPAC3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCN(CCC)Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C#N)c(C(F)(F)F)c1.Cc1cncc(OC2CCC(C)CC2)c1
InChIInChI=1S/C14H20F3N.C13H19NO.C9H6F3N/c1-3-9-18(10-4-2)11-12-5-7-13(8-6-12)14(15,16)17;1-10-3-5-12(6-4-10)15-13-7-11(2)8-14-9-13;1-6-2-3-7(5-13)8(4-6)9(10,11)12/h5-8H,3-4,9-11H2,1-2H3;7-10,12H,3-6H2,1-2H3;2-4H,1H3
InChIKeyYDCQEKHMARUZSB-UHFFFAOYSA-N
MW649.76 g/mol
LogP10.56
Rot. Bonds8

About 3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine

3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 145126804) has the molecular formula C36H45F6N3O and a molecular weight of 649.76 g/mol. Its IUPAC name is 3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID145126804
Molecular FormulaC36H45F6N3O
Molecular Weight649.76 g/mol
Exact Mass649.35
IUPAC Name3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCN(CCC)Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C#N)c(C(F)(F)F)c1.Cc1cncc(OC2CCC(C)CC2)c1
InChIInChI=1S/C14H20F3N.C13H19NO.C9H6F3N/c1-3-9-18(10-4-2)11-12-5-7-13(8-6-12)14(15,16)17;1-10-3-5-12(6-4-10)15-13-7-11(2)8-14-9-13;1-6-2-3-7(5-13)8(4-6)9(10,11)12/h5-8H,3-4,9-11H2,1-2H3;7-10,12H,3-6H2,1-2H3;2-4H,1H3
InChIKeyYDCQEKHMARUZSB-UHFFFAOYSA-N
XLogP10.56
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Ethoxy-5-(6-methoxynaphthalen-2-yl)pyridine
CID 25034346
4-[2-(4-Methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile
CID 127027348
3-Fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127024910
2-Fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127024911
4-[2-(4-Fluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127027036
4-[2-(3,4-Difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127027037
4-[5-(Piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile
CID 127027039
4-[2-(3-Methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127027349
4-[2-(4-Ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127027685
4-[5-(Piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile
CID 127028003
4-[5-(Piperidin-4-ylmethoxy)-2-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]benzonitrile
CID 127028005
4-[2-(2,4-Difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127027038

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 145126804) is 3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine is CCCN(CCC)Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C#N)c(C(F)(F)F)c1.Cc1cncc(OC2CCC(C)CC2)c1.
What is the InChIKey of 3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is YDCQEKHMARUZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N.C13H19NO.C9H6F3N/c1-3-9-18(10-4-2)11-12-5-7-13(8-6-12)14(15,16)17;1-10-3-5-12(6-4-10)15-13-7-11(2)8-14-9-13;1-6-2-3-7(5-13)8(4-6)9(10,11)12/h5-8H,3-4,9-11H2,1-2H3;7-10,12H,3-6H2,1-2H3;2-4H,1H3.
What are the key properties of 3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 649.76 g/mol, XLogP of 10.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 145126804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).