N-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide

C33H38F2N2O5 — CID 143819774

IUPACN-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide
SMILESC=C/C(OC)=C(\C=C)OCCOc1cccc(CC(O)(C(=O)Nc2ccc(C#N)c(C(C)(F)F)c2)C2CCCCC2)c1
InChIInChI=1S/C33H38F2N2O5/c1-5-29(40-4)30(6-2)42-18-17-41-27-14-10-11-23(19-27)21-33(39,25-12-8-7-9-13-25)31(38)37-26-16-15-24(22-36)28(20-26)32(3,34)35/h5-6,10-11,14-16,19-20,25,39H,1-2,7-9,12-13,17-18,21H2,3-4H3,(H,37,38)/b30-29-
InChIKeyPEDSRTQXWSQOQM-FLWNBWAVSA-N
MW580.67 g/mol
LogP6.79
Rot. Bonds14

About N-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide

N-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide (PubChem CID 143819774) has the molecular formula C33H38F2N2O5 and a molecular weight of 580.67 g/mol. Its IUPAC name is N-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide
PubChem CID143819774
Molecular FormulaC33H38F2N2O5
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC NameN-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide
SMILESC=C/C(OC)=C(\C=C)OCCOc1cccc(CC(O)(C(=O)Nc2ccc(C#N)c(C(C)(F)F)c2)C2CCCCC2)c1
InChIInChI=1S/C33H38F2N2O5/c1-5-29(40-4)30(6-2)42-18-17-41-27-14-10-11-23(19-27)21-33(39,25-12-8-7-9-13-25)31(38)37-26-16-15-24(22-36)28(20-26)32(3,34)35/h5-6,10-11,14-16,19-20,25,39H,1-2,7-9,12-13,17-18,21H2,3-4H3,(H,37,38)/b30-29-
InChIKeyPEDSRTQXWSQOQM-FLWNBWAVSA-N
XLogP6.79
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide
CID 143819686
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide
CID 143819653
CID 143819608
CID 143819608
2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide
CID 143819719
N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide
CID 89176389
4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide
CID 89176356
N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide
CID 89176338
[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium
CID 162586625
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide
CID 143819829
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-9-(oxan-2-yloxy)nonanamide
CID 69164862
N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide
CID 89176381

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide?
The IUPAC name of N-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide (CID 143819774) is N-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide.
What is the SMILES notation for N-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide?
The canonical SMILES for N-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide is C=C/C(OC)=C(\C=C)OCCOc1cccc(CC(O)(C(=O)Nc2ccc(C#N)c(C(C)(F)F)c2)C2CCCCC2)c1.
What is the InChIKey of N-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide?
The InChIKey is PEDSRTQXWSQOQM-FLWNBWAVSA-N. The full InChI is InChI=1S/C33H38F2N2O5/c1-5-29(40-4)30(6-2)42-18-17-41-27-14-10-11-23(19-27)21-33(39,25-12-8-7-9-13-25)31(38)37-26-16-15-24(22-36)28(20-26)32(3,34)35/h5-6,10-11,14-16,19-20,25,39H,1-2,7-9,12-13,17-18,21H2,3-4H3,(H,37,38)/b30-29-.
What are the key properties of N-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide?
N-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide has a molecular weight of 580.67 g/mol, XLogP of 6.79, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide is sourced from PubChem (CID 143819774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).