N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine

C29H38F3N3O — CID 24946144

IUPACN,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine
SMILESCC(C)N1CCN(CCC#Cc2ccc(OC(CCN(C)C)c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H38F3N3O/c1-23(2)35-21-19-34(20-22-35)17-6-5-7-24-8-14-27(15-9-24)36-28(16-18-33(3)4)25-10-12-26(13-11-25)29(30,31)32/h8-15,23,28H,6,16-22H2,1-4H3
InChIKeyQDMRKSSSXLQADK-UHFFFAOYSA-N
MW501.64 g/mol
LogP5.54
Rot. Bonds9

About N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine

N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 24946144) has the molecular formula C29H38F3N3O and a molecular weight of 501.64 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID24946144
Molecular FormulaC29H38F3N3O
Molecular Weight501.64 g/mol
Exact Mass501.30
IUPAC NameN,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine
SMILESCC(C)N1CCN(CCC#Cc2ccc(OC(CCN(C)C)c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H38F3N3O/c1-23(2)35-21-19-34(20-22-35)17-6-5-7-24-8-14-27(15-9-24)36-28(16-18-33(3)4)25-10-12-26(13-11-25)29(30,31)32/h8-15,23,28H,6,16-22H2,1-4H3
InChIKeyQDMRKSSSXLQADK-UHFFFAOYSA-N
XLogP5.54
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine 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

N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 24948315
N,N-dimethyl-3-phenoxy-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propan-1-amine
CID 24945959
3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine
CID 24947946
[4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 87747989
1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine
CID 91361024
N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 24946498
3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
CID 69239017
3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
CID 69241814
N,N-dimethyl-3-phenyl-3-[4-(3-piperidin-1-ylpropoxy)phenoxy]propan-1-amine
CID 24948507
1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-4-pyridin-2-ylpiperazine
CID 11797416
1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068
N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 155930975

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine (CID 24946144) is N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine is CC(C)N1CCN(CCC#Cc2ccc(OC(CCN(C)C)c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is QDMRKSSSXLQADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N3O/c1-23(2)35-21-19-34(20-22-35)17-6-5-7-24-8-14-27(15-9-24)36-28(16-18-33(3)4)25-10-12-26(13-11-25)29(30,31)32/h8-15,23,28H,6,16-22H2,1-4H3.
What are the key properties of N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine?
N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 501.64 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 24946144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).