N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide

C31H44F3N5O2 — CID 89176338

IUPACN-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide
SMILESCN(C)CCN1CCN(Cc2cccc(CC(O)(C(=O)Nc3ccc(N)c(C(F)(F)F)c3)C3CCCCC3)c2)CC1
InChIInChI=1S/C31H44F3N5O2/c1-37(2)13-14-38-15-17-39(18-16-38)22-24-8-6-7-23(19-24)21-30(41,25-9-4-3-5-10-25)29(40)36-26-11-12-28(35)27(20-26)31(32,33)34/h6-8,11-12,19-20,25,41H,3-5,9-10,13-18,21-22,35H2,1-2H3,(H,36,40)
InChIKeySZCBMQVVQYPYDO-UHFFFAOYSA-N
MW575.72 g/mol
LogP4.46
Rot. Bonds10

About N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide

N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide (PubChem CID 89176338) has the molecular formula C31H44F3N5O2 and a molecular weight of 575.72 g/mol. Its IUPAC name is N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide.

Molecular Properties

Compound NameN-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide
PubChem CID89176338
Molecular FormulaC31H44F3N5O2
Molecular Weight575.72 g/mol
Exact Mass575.34
IUPAC NameN-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide
SMILESCN(C)CCN1CCN(Cc2cccc(CC(O)(C(=O)Nc3ccc(N)c(C(F)(F)F)c3)C3CCCCC3)c2)CC1
InChIInChI=1S/C31H44F3N5O2/c1-37(2)13-14-38-15-17-39(18-16-38)22-24-8-6-7-23(19-24)21-30(41,25-9-4-3-5-10-25)29(40)36-26-11-12-28(35)27(20-26)31(32,33)34/h6-8,11-12,19-20,25,41H,3-5,9-10,13-18,21-22,35H2,1-2H3,(H,36,40)
InChIKeySZCBMQVVQYPYDO-UHFFFAOYSA-N
XLogP4.46
TPSA85.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.72
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide
CID 89176381
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-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide
CID 143819653
2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide
CID 143819719
3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide
CID 143819686
4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid
CID 69069928
CID 143819608
CID 143819608
2-[4-[[3-(aminomethyl)phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 62886075
2-(3-methylphenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 144622823
N-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161006
3-[4-[[3-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]piperazin-1-yl]propanamide
CID 45239518

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide?
The IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide (CID 89176338) is N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide.
What is the SMILES notation for N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide?
The canonical SMILES for N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide is CN(C)CCN1CCN(Cc2cccc(CC(O)(C(=O)Nc3ccc(N)c(C(F)(F)F)c3)C3CCCCC3)c2)CC1.
What is the InChIKey of N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide?
The InChIKey is SZCBMQVVQYPYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F3N5O2/c1-37(2)13-14-38-15-17-39(18-16-38)22-24-8-6-7-23(19-24)21-30(41,25-9-4-3-5-10-25)29(40)36-26-11-12-28(35)27(20-26)31(32,33)34/h6-8,11-12,19-20,25,41H,3-5,9-10,13-18,21-22,35H2,1-2H3,(H,36,40).
What are the key properties of N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide?
N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide has a molecular weight of 575.72 g/mol, XLogP of 4.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide is sourced from PubChem (CID 89176338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).