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

C27H30F2N2O4 — CID 171316508

IUPAC2-[[2-(cyclohexylamino)-1-(2-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)c1ccccc1F
InChIInChI=1S/C27H30F2N2O4/c1-31(17-18-35-25(33)16-15-24(32)19-11-13-20(28)14-12-19)26(22-9-5-6-10-23(22)29)27(34)30-21-7-3-2-4-8-21/h5-6,9-16,21,26H,2-4,7-8,17-18H2,1H3,(H,30,34)
InChIKeyNFVFMIKMEBGJCA-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.37
Rot. Bonds10

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

2-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate (PubChem CID 171316508) has the molecular formula C27H30F2N2O4 and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate
PubChem CID171316508
Molecular FormulaC27H30F2N2O4
Molecular Weight484.54 g/mol
Exact Mass484.22
IUPAC Name2-[[2-(cyclohexylamino)-1-(2-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)c1ccccc1F
InChIInChI=1S/C27H30F2N2O4/c1-31(17-18-35-25(33)16-15-24(32)19-11-13-20(28)14-12-19)26(22-9-5-6-10-23(22)29)27(34)30-21-7-3-2-4-8-21/h5-6,9-16,21,26H,2-4,7-8,17-18H2,1H3,(H,30,34)
InChIKeyNFVFMIKMEBGJCA-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-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 171316506
N-cyclopentyl-N'-[(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)oxamide
CID 25412806
N-cyclohexyl-3-[[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]amino]propanamide
CID 97133447
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 4642384
N-cyclopropyl-2-[2-(2-fluorophenoxy)ethyl-methylamino]propanamide
CID 55432130
N-cyclopentyl-2-(2-fluorophenyl)-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3202805
methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 25309584
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 3197904
(2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 25309613
N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 3202397
(2R)-N-cyclohexyl-2-(2-fluorophenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide
CID 25309286
(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-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate?
The IUPAC name of 2-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate (CID 171316508) is 2-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for 2-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for 2-[[2-(cyclohexylamino)-1-(2-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)c1ccccc1F.
What is the InChIKey of 2-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate?
The InChIKey is NFVFMIKMEBGJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O4/c1-31(17-18-35-25(33)16-15-24(32)19-11-13-20(28)14-12-19)26(22-9-5-6-10-23(22)29)27(34)30-21-7-3-2-4-8-21/h5-6,9-16,21,26H,2-4,7-8,17-18H2,1H3,(H,30,34).
What are the key properties of 2-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate?
2-[[2-(cyclohexylamino)-1-(2-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-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 171316508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).