N-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide

C22H28F2N2O2 — CID 145029890

IUPACN-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide
SMILESC/C=C/CNC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)/C=C/C1CCCCC1
InChIInChI=1S/C22H28F2N2O2/c1-2-3-11-25-22(28)20(14-17-12-18(23)15-19(24)13-17)26-21(27)10-9-16-7-5-4-6-8-16/h2-3,9-10,12-13,15-16,20H,4-8,11,14H2,1H3,(H,25,28)(H,26,27)/b3-2+,10-9+
InChIKeyPSKKMLDPNFHXAX-SCIPBJTFSA-N
MW390.47 g/mol
LogP3.82
Rot. Bonds8

About N-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide

N-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide (PubChem CID 145029890) has the molecular formula C22H28F2N2O2 and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide
PubChem CID145029890
Molecular FormulaC22H28F2N2O2
Molecular Weight390.47 g/mol
Exact Mass390.21
IUPAC NameN-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide
SMILESC/C=C/CNC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)/C=C/C1CCCCC1
InChIInChI=1S/C22H28F2N2O2/c1-2-3-11-25-22(28)20(14-17-12-18(23)15-19(24)13-17)26-21(27)10-9-16-7-5-4-6-8-16/h2-3,9-10,12-13,15-16,20H,4-8,11,14H2,1H3,(H,25,28)(H,26,27)/b3-2+,10-9+
InChIKeyPSKKMLDPNFHXAX-SCIPBJTFSA-N
XLogP3.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide
CID 118934334
2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide
CID 145029908
N-[(E)-but-2-enyl]-3-(3,5-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 145029884
[(2S,3S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 118934238
[(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 59753468
[(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate
CID 145029881
[(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate
CID 91312329
N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]octa-2,4,6-trienamide
CID 91077741
ethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate
CID 118934419
2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 117061276
[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 118934248
N-cyclohexyl-3-cyclopentylprop-2-enamide
CID 141179456

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide?
The IUPAC name of N-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide (CID 145029890) is N-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide.
What is the SMILES notation for N-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide?
The canonical SMILES for N-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide is C/C=C/CNC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)/C=C/C1CCCCC1.
What is the InChIKey of N-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide?
The InChIKey is PSKKMLDPNFHXAX-SCIPBJTFSA-N. The full InChI is InChI=1S/C22H28F2N2O2/c1-2-3-11-25-22(28)20(14-17-12-18(23)15-19(24)13-17)26-21(27)10-9-16-7-5-4-6-8-16/h2-3,9-10,12-13,15-16,20H,4-8,11,14H2,1H3,(H,25,28)(H,26,27)/b3-2+,10-9+.
What are the key properties of N-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide?
N-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide has a molecular weight of 390.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide is sourced from PubChem (CID 145029890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).