N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine

C35H46F4N4O2 — CID 156718289

IUPACN-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine
SMILESC=C/C(C)=C(\N)c1ccc(C)cc1CC.C=CNCC(c1cc(C)c(OCC)c(-c2ccc(F)cc2)n1)C(F)(F)F.C=O.CN
InChIInChI=1S/C19H20F4N2O.C14H19N.CH5N.CH2O/c1-4-24-11-15(19(21,22)23)16-10-12(3)18(26-5-2)17(25-16)13-6-8-14(20)9-7-13;1-5-11(4)14(15)13-8-7-10(3)9-12(13)6-2;2*1-2/h4,6-10,15,24H,1,5,11H2,2-3H3;5,7-9H,1,6,15H2,2-4H3;2H2,1H3;1H2/b;14-11-;;
InChIKeyIIQXIBTYZNUCBX-PEMPOLPPSA-N
MW630.77 g/mol
LogP7.80
Rot. Bonds10

About N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine

N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine (PubChem CID 156718289) has the molecular formula C35H46F4N4O2 and a molecular weight of 630.77 g/mol. Its IUPAC name is N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine.

Molecular Properties

Compound NameN-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine
PubChem CID156718289
Molecular FormulaC35H46F4N4O2
Molecular Weight630.77 g/mol
Exact Mass630.36
IUPAC NameN-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine
SMILESC=C/C(C)=C(\N)c1ccc(C)cc1CC.C=CNCC(c1cc(C)c(OCC)c(-c2ccc(F)cc2)n1)C(F)(F)F.C=O.CN
InChIInChI=1S/C19H20F4N2O.C14H19N.CH5N.CH2O/c1-4-24-11-15(19(21,22)23)16-10-12(3)18(26-5-2)17(25-16)13-6-8-14(20)9-7-13;1-5-11(4)14(15)13-8-7-10(3)9-12(13)6-2;2*1-2/h4,6-10,15,24H,1,5,11H2,2-3H3;5,7-9H,1,6,15H2,2-4H3;2H2,1H3;1H2/b;14-11-;;
InChIKeyIIQXIBTYZNUCBX-PEMPOLPPSA-N
XLogP7.80
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine with MolForge

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Related Compounds

7-[6-methyl-3-[(4-methyl-2-pyridinyl)methoxy]-2-pyridinyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 70665321
US9872852, Example 121
CID 117941881
US9872852, Example 119
CID 117942055
3-Dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine
CID 19046948
2-Fluoro-3-octoxy-6-[4-(4-octylphenyl)phenyl]pyridine
CID 19046955
3-Decoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine
CID 19046964
2-Fluoro-3-octyloxy-6-[4-(trans-4-pentylcyclohexyl)phenyl]pyridine
CID 19046965
2-Fluoro-3-octyloxy-6-(6-octyloxynaphth-2-yl)pyridine
CID 19046966
2-Fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine
CID 19046974
2-Fluoro-3-octyloxy-6-[4-(4-octyloxyphenyl)phenyl]pyridine
CID 19046979
2-Fluoro-3-hexoxy-6-[4-(4-octylphenyl)phenyl]pyridine
CID 19046980
6-(4-Cyclohexylphenyl)-2-fluoro-3-(2-fluorodecoxy)pyridine
CID 20730980

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine?
The IUPAC name of N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine (CID 156718289) is N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine.
What is the SMILES notation for N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine?
The canonical SMILES for N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine is C=C/C(C)=C(\N)c1ccc(C)cc1CC.C=CNCC(c1cc(C)c(OCC)c(-c2ccc(F)cc2)n1)C(F)(F)F.C=O.CN.
What is the InChIKey of N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine?
The InChIKey is IIQXIBTYZNUCBX-PEMPOLPPSA-N. The full InChI is InChI=1S/C19H20F4N2O.C14H19N.CH5N.CH2O/c1-4-24-11-15(19(21,22)23)16-10-12(3)18(26-5-2)17(25-16)13-6-8-14(20)9-7-13;1-5-11(4)14(15)13-8-7-10(3)9-12(13)6-2;2*1-2/h4,6-10,15,24H,1,5,11H2,2-3H3;5,7-9H,1,6,15H2,2-4H3;2H2,1H3;1H2/b;14-11-;;.
What are the key properties of N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine?
N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine has a molecular weight of 630.77 g/mol, XLogP of 7.80, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine is sourced from PubChem (CID 156718289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).