6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine

C27H37FN2O — CID 126695351

IUPAC6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine
SMILESC=C(OCC)C(C)(C)C1CCC(c2cc(-c3ccc(F)cc3C)c(N(C)C)cn2)CC1
InChIInChI=1S/C27H37FN2O/c1-8-31-19(3)27(4,5)21-11-9-20(10-12-21)25-16-24(26(17-29-25)30(6)7)23-14-13-22(28)15-18(23)2/h13-17,20-21H,3,8-12H2,1-2,4-7H3
InChIKeyFYXFIHPHKIWQNX-UHFFFAOYSA-N
MW424.60 g/mol
LogP7.11
Rot. Bonds7

About 6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine

6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine (PubChem CID 126695351) has the molecular formula C27H37FN2O and a molecular weight of 424.60 g/mol. Its IUPAC name is 6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine.

Molecular Properties

Compound Name6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine
PubChem CID126695351
Molecular FormulaC27H37FN2O
Molecular Weight424.60 g/mol
Exact Mass424.29
IUPAC Name6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine
SMILESC=C(OCC)C(C)(C)C1CCC(c2cc(-c3ccc(F)cc3C)c(N(C)C)cn2)CC1
InChIInChI=1S/C27H37FN2O/c1-8-31-19(3)27(4,5)21-11-9-20(10-12-21)25-16-24(26(17-29-25)30(6)7)23-14-13-22(28)15-18(23)2/h13-17,20-21H,3,8-12H2,1-2,4-7H3
InChIKeyFYXFIHPHKIWQNX-UHFFFAOYSA-N
XLogP7.11
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid
CID 118509743
2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid
CID 126695249
ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate
CID 118509797
2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid
CID 126695313
N-[6-(4-aminopiperidin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 86597679
5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidine-2-carboxamide;hydrochloride
CID 143893082
(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid
CID 87242737
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 86597702
3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
CID 87304157
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[4-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 52933652
6-cyclopropyl-2-(4-fluoro-2-methylphenyl)-N-propylpyrimidin-4-amine
CID 81273052
methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate
CID 87305117

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine?
The IUPAC name of 6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine (CID 126695351) is 6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine.
What is the SMILES notation for 6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine?
The canonical SMILES for 6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine is C=C(OCC)C(C)(C)C1CCC(c2cc(-c3ccc(F)cc3C)c(N(C)C)cn2)CC1.
What is the InChIKey of 6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine?
The InChIKey is FYXFIHPHKIWQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O/c1-8-31-19(3)27(4,5)21-11-9-20(10-12-21)25-16-24(26(17-29-25)30(6)7)23-14-13-22(28)15-18(23)2/h13-17,20-21H,3,8-12H2,1-2,4-7H3.
What are the key properties of 6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine?
6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine has a molecular weight of 424.60 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-ethoxy-2-methylbut-3-en-2-yl)cyclohexyl]-4-(4-fluoro-2-methylphenyl)-N,N-dimethylpyridin-3-amine is sourced from PubChem (CID 126695351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).