N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine

C41H56F2N4O2S — CID 171821477

IUPACN-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine
SMILESC/C(N)=C(C(/C)=N/C(C)F)\c1cc(F)cc(C2(C)CC2)c1.C=CNCC#C/C(=C/C)S/C=C\C.CC.CC(=O)NCc1ccccc1C(C)=O
InChIInChI=1S/C17H22F2N2.C11H13NO2.C11H15NS.C2H6/c1-10(20)16(11(2)21-12(3)18)13-7-14(9-15(19)8-13)17(4)5-6-17;1-8(13)11-6-4-3-5-10(11)7-12-9(2)14;1-4-10-13-11(5-2)8-7-9-12-6-3;1-2/h7-9,12H,5-6,20H2,1-4H3;3-6H,7H2,1-2H3,(H,12,14);4-6,10,12H,3,9H2,1-2H3;1-2H3/b16-10+,21-11+;;10-4-,11-5-;
InChIKeyLTZURESJLWMTHA-UGHCFFCWSA-N
MW706.99 g/mol
LogP9.79
Rot. Bonds11

About N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine

N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine (PubChem CID 171821477) has the molecular formula C41H56F2N4O2S and a molecular weight of 706.99 g/mol. Its IUPAC name is N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine.

Molecular Properties

Compound NameN-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine
PubChem CID171821477
Molecular FormulaC41H56F2N4O2S
Molecular Weight706.99 g/mol
Exact Mass706.41
IUPAC NameN-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine
SMILESC/C(N)=C(C(/C)=N/C(C)F)\c1cc(F)cc(C2(C)CC2)c1.C=CNCC#C/C(=C/C)S/C=C\C.CC.CC(=O)NCc1ccccc1C(C)=O
InChIInChI=1S/C17H22F2N2.C11H13NO2.C11H15NS.C2H6/c1-10(20)16(11(2)21-12(3)18)13-7-14(9-15(19)8-13)17(4)5-6-17;1-8(13)11-6-4-3-5-10(11)7-12-9(2)14;1-4-10-13-11(5-2)8-7-9-12-6-3;1-2/h7-9,12H,5-6,20H2,1-4H3;3-6H,7H2,1-2H3,(H,12,14);4-6,10,12H,3,9H2,1-2H3;1-2H3/b16-10+,21-11+;;10-4-,11-5-;
InChIKeyLTZURESJLWMTHA-UGHCFFCWSA-N
XLogP9.79
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.99
LogP ≤ 59.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine?
The IUPAC name of N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine (CID 171821477) is N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine.
What is the SMILES notation for N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine?
The canonical SMILES for N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine is C/C(N)=C(C(/C)=N/C(C)F)\c1cc(F)cc(C2(C)CC2)c1.C=CNCC#C/C(=C/C)S/C=C\C.CC.CC(=O)NCc1ccccc1C(C)=O.
What is the InChIKey of N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine?
The InChIKey is LTZURESJLWMTHA-UGHCFFCWSA-N. The full InChI is InChI=1S/C17H22F2N2.C11H13NO2.C11H15NS.C2H6/c1-10(20)16(11(2)21-12(3)18)13-7-14(9-15(19)8-13)17(4)5-6-17;1-8(13)11-6-4-3-5-10(11)7-12-9(2)14;1-4-10-13-11(5-2)8-7-9-12-6-3;1-2/h7-9,12H,5-6,20H2,1-4H3;3-6H,7H2,1-2H3,(H,12,14);4-6,10,12H,3,9H2,1-2H3;1-2H3/b16-10+,21-11+;;10-4-,11-5-;.
What are the key properties of N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine?
N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine has a molecular weight of 706.99 g/mol, XLogP of 9.79, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine is sourced from PubChem (CID 171821477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).