N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane

C34H41F5N4O — CID 176535424

IUPACN-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane
SMILESC/N=C/c1cc(C)cc(C)c1N.C=C=CNCC(c1cc(C)c(OCC(F)(F)F)c(-c2ccc(F)c(F)c2)n1)C1CC1.CC
InChIInChI=1S/C22H21F5N2O.C10H14N2.C2H6/c1-3-8-28-11-16(14-4-5-14)19-9-13(2)21(30-12-22(25,26)27)20(29-19)15-6-7-17(23)18(24)10-15;1-7-4-8(2)10(11)9(5-7)6-12-3;1-2/h6-10,14,16,28H,1,4-5,11-12H2,2H3;4-6H,11H2,1-3H3;1-2H3/b;12-6+;
InChIKeyREHOJQFJURYKQF-JFOHBEEMSA-N
MW616.72 g/mol
LogP8.62
Rot. Bonds9

About N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane

N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane (PubChem CID 176535424) has the molecular formula C34H41F5N4O and a molecular weight of 616.72 g/mol. Its IUPAC name is N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane.

Molecular Properties

Compound NameN-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane
PubChem CID176535424
Molecular FormulaC34H41F5N4O
Molecular Weight616.72 g/mol
Exact Mass616.32
IUPAC NameN-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane
SMILESC/N=C/c1cc(C)cc(C)c1N.C=C=CNCC(c1cc(C)c(OCC(F)(F)F)c(-c2ccc(F)c(F)c2)n1)C1CC1.CC
InChIInChI=1S/C22H21F5N2O.C10H14N2.C2H6/c1-3-8-28-11-16(14-4-5-14)19-9-13(2)21(30-12-22(25,26)27)20(29-19)15-6-7-17(23)18(24)10-15;1-7-4-8(2)10(11)9(5-7)6-12-3;1-2/h6-10,14,16,28H,1,4-5,11-12H2,2H3;4-6H,11H2,1-3H3;1-2H3/b;12-6+;
InChIKeyREHOJQFJURYKQF-JFOHBEEMSA-N
XLogP8.62
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane with MolForge

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Related Compounds

US10155760, Example 129
CID 118421399
US10155760, Example 133
CID 129279962
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpyridine
CID 44391710
US9902722, Example 129
CID 129279898
3-[[5-[(4-Carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 11956801
3-[[5-[(4-Carbamimidoylanilino)methyl]-2-(fluoromethyl)-4-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 11956803
3-[[5-[(4-Carbamimidoylanilino)methyl]-4-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 11956860
N'-[2-[3-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]ethanimidamide;hydrochloride
CID 20077000
4-[[5-[(4-Carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 58636714
4-[[4-(Fluoromethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]benzonitrile
CID 58636731
4-[[5-[(3-Cyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzonitrile
CID 58636781
3-[[5-[(4-Carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 58636784

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane?
The IUPAC name of N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane (CID 176535424) is N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane.
What is the SMILES notation for N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane?
The canonical SMILES for N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane is C/N=C/c1cc(C)cc(C)c1N.C=C=CNCC(c1cc(C)c(OCC(F)(F)F)c(-c2ccc(F)c(F)c2)n1)C1CC1.CC.
What is the InChIKey of N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane?
The InChIKey is REHOJQFJURYKQF-JFOHBEEMSA-N. The full InChI is InChI=1S/C22H21F5N2O.C10H14N2.C2H6/c1-3-8-28-11-16(14-4-5-14)19-9-13(2)21(30-12-22(25,26)27)20(29-19)15-6-7-17(23)18(24)10-15;1-7-4-8(2)10(11)9(5-7)6-12-3;1-2/h6-10,14,16,28H,1,4-5,11-12H2,2H3;4-6H,11H2,1-3H3;1-2H3/b;12-6+;.
What are the key properties of N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane?
N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane has a molecular weight of 616.72 g/mol, XLogP of 8.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane is sourced from PubChem (CID 176535424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).