N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane

C28H41F4N5O — CID 169130815

IUPACN'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane
SMILESC/N=C(\C)c1cc(-c2cc(NCCCCN)c(F)cc2C)cc(N2CCOCC2)c1N.C=C.CC(F)(F)F
InChIInChI=1S/C24H34FN5O.C2H3F3.C2H4/c1-16-12-21(25)22(29-7-5-4-6-26)15-19(16)18-13-20(17(2)28-3)24(27)23(14-18)30-8-10-31-11-9-30;1-2(3,4)5;1-2/h12-15,29H,4-11,26-27H2,1-3H3;1H3;1-2H2/b28-17+;;
InChIKeyCSCKIVXZRLRBFE-YNYFDJGQSA-N
MW539.66 g/mol
LogP6.18
Rot. Bonds8

About N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane

N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane (PubChem CID 169130815) has the molecular formula C28H41F4N5O and a molecular weight of 539.66 g/mol. Its IUPAC name is N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane.

Molecular Properties

Compound NameN'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane
PubChem CID169130815
Molecular FormulaC28H41F4N5O
Molecular Weight539.66 g/mol
Exact Mass539.32
IUPAC NameN'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane
SMILESC/N=C(\C)c1cc(-c2cc(NCCCCN)c(F)cc2C)cc(N2CCOCC2)c1N.C=C.CC(F)(F)F
InChIInChI=1S/C24H34FN5O.C2H3F3.C2H4/c1-16-12-21(25)22(29-7-5-4-6-26)15-19(16)18-13-20(17(2)28-3)24(27)23(14-18)30-8-10-31-11-9-30;1-2(3,4)5;1-2/h12-15,29H,4-11,26-27H2,1-3H3;1H3;1-2H2/b28-17+;;
InChIKeyCSCKIVXZRLRBFE-YNYFDJGQSA-N
XLogP6.18
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane?
The IUPAC name of N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane (CID 169130815) is N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane.
What is the SMILES notation for N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane?
The canonical SMILES for N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane is C/N=C(\C)c1cc(-c2cc(NCCCCN)c(F)cc2C)cc(N2CCOCC2)c1N.C=C.CC(F)(F)F.
What is the InChIKey of N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane?
The InChIKey is CSCKIVXZRLRBFE-YNYFDJGQSA-N. The full InChI is InChI=1S/C24H34FN5O.C2H3F3.C2H4/c1-16-12-21(25)22(29-7-5-4-6-26)15-19(16)18-13-20(17(2)28-3)24(27)23(14-18)30-8-10-31-11-9-30;1-2(3,4)5;1-2/h12-15,29H,4-11,26-27H2,1-3H3;1H3;1-2H2/b28-17+;;.
What are the key properties of N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane?
N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane has a molecular weight of 539.66 g/mol, XLogP of 6.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine;ethene;1,1,1-trifluoroethane is sourced from PubChem (CID 169130815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).