2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate

C27H30F2N2O4 — CID 171316506

IUPAC2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCN(CCOC(=O)C=CC(=O)c1ccc(F)cc1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C27H30F2N2O4/c1-31(17-18-35-25(33)16-15-24(32)19-7-11-21(28)12-8-19)26(20-9-13-22(29)14-10-20)27(34)30-23-5-3-2-4-6-23/h7-16,23,26H,2-6,17-18H2,1H3,(H,30,34)
InChIKeyVSQAGUQSBCIOIV-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.37
Rot. Bonds10

About 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate

2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate (PubChem CID 171316506) has the molecular formula C27H30F2N2O4 and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate
PubChem CID171316506
Molecular FormulaC27H30F2N2O4
Molecular Weight484.54 g/mol
Exact Mass484.22
IUPAC Name2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCN(CCOC(=O)C=CC(=O)c1ccc(F)cc1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C27H30F2N2O4/c1-31(17-18-35-25(33)16-15-24(32)19-7-11-21(28)12-8-19)26(20-9-13-22(29)14-10-20)27(34)30-23-5-3-2-4-6-23/h7-16,23,26H,2-6,17-18H2,1H3,(H,30,34)
InChIKeyVSQAGUQSBCIOIV-UHFFFAOYSA-N
XLogP4.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 171316508
2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 162648738
N-cyclopropyl-2-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 24594082
2-[(2-chloroacetyl)-propylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688308
(E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide
CID 155516107
methyl (2S)-2-(4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
CID 95276021
2-[(2-chloroacetyl)-cyclopentylamino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide
CID 3506765
2-[(2-chloroacetyl)-cyclohexylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688301
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312
N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-methoxy-N-(3-methylphenyl)propanamide
CID 7391259
2-(dimethylamino)-2-(4-fluorophenyl)-N-(oxan-4-yl)acetamide
CID 72878854
(Z)-3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 177494406

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate?
The IUPAC name of 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate (CID 171316506) is 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate is CN(CCOC(=O)C=CC(=O)c1ccc(F)cc1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate?
The InChIKey is VSQAGUQSBCIOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O4/c1-31(17-18-35-25(33)16-15-24(32)19-7-11-21(28)12-8-19)26(20-9-13-22(29)14-10-20)27(34)30-23-5-3-2-4-6-23/h7-16,23,26H,2-6,17-18H2,1H3,(H,30,34).
What are the key properties of 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate?
2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate has a molecular weight of 484.54 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 171316506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).