(Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide

C22H35FN2O2 — CID 143476662

IUPAC(Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide
SMILESC/C=C(\C=C/CF)CC1CCC(C(=O)CCCNC/C=C\C(=O)NC)CC1
InChIInChI=1S/C22H35FN2O2/c1-3-18(7-4-14-23)17-19-10-12-20(13-11-19)21(26)8-5-15-25-16-6-9-22(27)24-2/h3-4,6-7,9,19-20,25H,5,8,10-17H2,1-2H3,(H,24,27)/b7-4-,9-6-,18-3+
InChIKeyQCHCQNWJBUODPC-LUGYOPSUSA-N
MW378.53 g/mol
LogP3.90
Rot. Bonds12

About (Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide

(Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide (PubChem CID 143476662) has the molecular formula C22H35FN2O2 and a molecular weight of 378.53 g/mol. Its IUPAC name is (Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide
PubChem CID143476662
Molecular FormulaC22H35FN2O2
Molecular Weight378.53 g/mol
Exact Mass378.27
IUPAC Name(Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide
SMILESC/C=C(\C=C/CF)CC1CCC(C(=O)CCCNC/C=C\C(=O)NC)CC1
InChIInChI=1S/C22H35FN2O2/c1-3-18(7-4-14-23)17-19-10-12-20(13-11-19)21(26)8-5-15-25-16-6-9-22(27)24-2/h3-4,6-7,9,19-20,25H,5,8,10-17H2,1-2H3,(H,24,27)/b7-4-,9-6-,18-3+
InChIKeyQCHCQNWJBUODPC-LUGYOPSUSA-N
XLogP3.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5R,6S)-N-(2-methylpropyl)-5-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
CID 11259394
(1S,4R,5R,6S)-N-(2-methylpropyl)-6-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,5-dipentylcyclohex-2-ene-1-carboxamide
CID 53243800
N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
CID 72773054
N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216525
1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione
CID 135225668
N-[1-[2-fluoro-3-(2-methylpropanoyl)cyclopent-2-en-1-yl]propan-2-yl]cyclohexene-1-carboxamide
CID 166882235
(2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 176773559
N-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide
CID 59913417
N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide
CID 68733907
(2E,4E,6E,8E)-N-[(8E,10E,12E,14E)-9,13-dimethyl-5-nonanoyl-7-oxo-15-(2,6,6-trimethylcyclohexen-1-yl)pentadeca-8,10,12,14-tetraenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 89750971
(2E,4E,6E,8E)-N-[5-[(3E,5E,7E,9E)-4,8-dimethyl-2-oxo-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraenyl]-6-oxooctatriacontyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 89750977
(2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 118964245

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide?
The IUPAC name of (Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide (CID 143476662) is (Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide.
What is the SMILES notation for (Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide?
The canonical SMILES for (Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide is C/C=C(\C=C/CF)CC1CCC(C(=O)CCCNC/C=C\C(=O)NC)CC1.
What is the InChIKey of (Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide?
The InChIKey is QCHCQNWJBUODPC-LUGYOPSUSA-N. The full InChI is InChI=1S/C22H35FN2O2/c1-3-18(7-4-14-23)17-19-10-12-20(13-11-19)21(26)8-5-15-25-16-6-9-22(27)24-2/h3-4,6-7,9,19-20,25H,5,8,10-17H2,1-2H3,(H,24,27)/b7-4-,9-6-,18-3+.
What are the key properties of (Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide?
(Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide has a molecular weight of 378.53 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[4-[4-[(Z,2Z)-2-ethylidene-5-fluoropent-3-enyl]cyclohexyl]-4-oxobutyl]amino]-N-methylbut-2-enamide is sourced from PubChem (CID 143476662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).