2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene

C45H66F5N5O2 — CID 169233943

IUPAC2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC.CC.CC1=CC=C(C(F)(F)F)CC1.CC=Cc1cc(C)c(N)c(/C=N/CCC)c1.CCOc1c(C)cc(CCNC)nc1-c1cc(C)c(F)cc1F.NC=O
InChIInChI=1S/C18H22F2N2O.C14H20N2.C8H9F3.2C2H6.CH3NO/c1-5-23-18-12(3)8-13(6-7-21-4)22-17(18)14-9-11(2)15(19)10-16(14)20;1-4-6-12-8-11(3)14(15)13(9-12)10-16-7-5-2;1-6-2-4-7(5-3-6)8(9,10)11;2*1-2;2-1-3/h8-10,21H,5-7H2,1-4H3;4,6,8-10H,5,7,15H2,1-3H3;2,4H,3,5H2,1H3;2*1-2H3;1H,(H2,2,3)/b;6-4?,16-10+;;;;
InChIKeyICOCNURVKPDDHI-KUILEWPNSA-N
MW804.05 g/mol
LogP11.61
Rot. Bonds10

About 2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene

2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 169233943) has the molecular formula C45H66F5N5O2 and a molecular weight of 804.05 g/mol. Its IUPAC name is 2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID169233943
Molecular FormulaC45H66F5N5O2
Molecular Weight804.05 g/mol
Exact Mass803.51
IUPAC Name2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC.CC.CC1=CC=C(C(F)(F)F)CC1.CC=Cc1cc(C)c(N)c(/C=N/CCC)c1.CCOc1c(C)cc(CCNC)nc1-c1cc(C)c(F)cc1F.NC=O
InChIInChI=1S/C18H22F2N2O.C14H20N2.C8H9F3.2C2H6.CH3NO/c1-5-23-18-12(3)8-13(6-7-21-4)22-17(18)14-9-11(2)15(19)10-16(14)20;1-4-6-12-8-11(3)14(15)13(9-12)10-16-7-5-2;1-6-2-4-7(5-3-6)8(9,10)11;2*1-2;2-1-3/h8-10,21H,5-7H2,1-4H3;4,6,8-10H,5,7,15H2,1-3H3;2,4H,3,5H2,1H3;2*1-2H3;1H,(H2,2,3)/b;6-4?,16-10+;;;;
InChIKeyICOCNURVKPDDHI-KUILEWPNSA-N
XLogP11.61
TPSA115.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.05
LogP ≤ 511.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[bis(4-fluorophenyl)methoxy]ethyl]-3,4-dihydro-2H-pyrano[3,2-b]quinolin-10-amine
CID 54099988
4-[[5-[(4-Carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 58636714
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
4-[[5-[(4-Carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methylpyridin-3-yl]oxymethyl]benzenecarboximidamide
CID 58636787
4-[[5-[(3-Carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide
CID 58636797
4-[[5-[(4-Carbamimidoylanilino)methyl]-4-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 58636814
3-[[5-[(4-Carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methylpyridin-3-yl]oxymethyl]benzenecarboximidamide
CID 58636847
3-[[5-[(4-Carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 58636862

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene (CID 169233943) is 2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene is CC.CC.CC1=CC=C(C(F)(F)F)CC1.CC=Cc1cc(C)c(N)c(/C=N/CCC)c1.CCOc1c(C)cc(CCNC)nc1-c1cc(C)c(F)cc1F.NC=O.
What is the InChIKey of 2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is ICOCNURVKPDDHI-KUILEWPNSA-N. The full InChI is InChI=1S/C18H22F2N2O.C14H20N2.C8H9F3.2C2H6.CH3NO/c1-5-23-18-12(3)8-13(6-7-21-4)22-17(18)14-9-11(2)15(19)10-16(14)20;1-4-6-12-8-11(3)14(15)13(9-12)10-16-7-5-2;1-6-2-4-7(5-3-6)8(9,10)11;2*1-2;2-1-3/h8-10,21H,5-7H2,1-4H3;4,6,8-10H,5,7,15H2,1-3H3;2,4H,3,5H2,1H3;2*1-2H3;1H,(H2,2,3)/b;6-4?,16-10+;;;;.
What are the key properties of 2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 804.05 g/mol, XLogP of 11.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-difluoro-5-methylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-methylethanamine;ethane;formamide;2-methyl-4-prop-1-enyl-6-(propyliminomethyl)aniline;1-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 169233943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).