N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C33H39F3N2O3 — CID 44532890

IUPACN-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(C)cc1OCCO
InChIInChI=1S/C33H39F3N2O3/c1-23-22-31(41-20-19-39)24(2)21-30(23)27-13-17-38(18-14-27)16-4-3-15-37-32(40)28-7-5-25(6-8-28)26-9-11-29(12-10-26)33(34,35)36/h5-12,21-22,27,39H,3-4,13-20H2,1-2H3,(H,37,40)
InChIKeyOHUAUAWWGRRVLG-UHFFFAOYSA-N
MW568.68 g/mol
LogP6.75
Rot. Bonds11

About N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532890) has the molecular formula C33H39F3N2O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44532890
Molecular FormulaC33H39F3N2O3
Molecular Weight568.68 g/mol
Exact Mass568.29
IUPAC NameN-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(C)cc1OCCO
InChIInChI=1S/C33H39F3N2O3/c1-23-22-31(41-20-19-39)24(2)21-30(23)27-13-17-38(18-14-27)16-4-3-15-37-32(40)28-7-5-25(6-8-28)26-9-11-29(12-10-26)33(34,35)36/h5-12,21-22,27,39H,3-4,13-20H2,1-2H3,(H,37,40)
InChIKeyOHUAUAWWGRRVLG-UHFFFAOYSA-N
XLogP6.75
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Adomeglivant
CID 91933867
YAP/TAZ inhibitor-3
CID 155214091
3-[4-[(2,5-Dimethylphenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11562422
3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]benzamide
CID 25190483
N-(2-dibutylamino-ethyl)-N-[4''-(2-hydroxy-ethoxy)-biphenyl-4-ylmethyl]-4-pentyl-benzamide
CID 10120764
3-[4-[(2,4-Dimethylphenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 10345923
3-(2-Methyl-4-(3-((2-methyl-4-(trifluoromethyl)benzamido)methyl)phenoxy)phenyl)propanoic acid
CID 11328910
2-Methyl-2-(2-methyl-4-(3-((2-methyl-4-(trifluoromethyl)benzamido)methyl)phenoxy)phenoxy)propanoic acid
CID 11352573
(4-Methylpiperidin-1-yl)(6-(3-(piperidin-1-yl)propoxy)naphthalen-2-yl)methanone
CID 11610910
2-{4-n-Hexyloxy-3-[(4-trifluoromethylbenzoylamino)methyl]phenylmethyl}butyric acid
CID 24890513
N,N-Diethyl-2-methyl-4-(spiro[chromene-2,4''-piperidine]-4-yl)-benzamide
CID 44254062
N,N-Diethyl-3-methyl-4-(spiro[chromene-2,4''-piperidine]-4-yl)-benzamide
CID 44254063

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532890) is N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is Cc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(C)cc1OCCO.
What is the InChIKey of N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OHUAUAWWGRRVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N2O3/c1-23-22-31(41-20-19-39)24(2)21-30(23)27-13-17-38(18-14-27)16-4-3-15-37-32(40)28-7-5-25(6-8-28)26-9-11-29(12-10-26)33(34,35)36/h5-12,21-22,27,39H,3-4,13-20H2,1-2H3,(H,37,40).
What are the key properties of N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 568.68 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).