N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid

C40H51F3N4O5 — CID 44534850

IUPACN-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CCCN(Cc2cccc(-c3ccc(CNCc4ccc5c(c4)OCO5)cc3)c2)C(=O)CCC2CCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H50N4O3.C2HF3O2/c1-40-20-22-41(23-21-40)18-5-19-42(38(43)17-13-30-6-2-3-7-30)28-33-8-4-9-35(24-33)34-14-10-31(11-15-34)26-39-27-32-12-16-36-37(25-32)45-29-44-36;3-2(4,5)1(6)7/h4,8-12,14-16,24-25,30,39H,2-3,5-7,13,17-23,26-29H2,1H3;(H,6,7)
InChIKeyFZRICFGQFCSEBU-UHFFFAOYSA-N
MW724.87 g/mol
LogP6.94
Rot. Bonds14

About N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid

N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44534850) has the molecular formula C40H51F3N4O5 and a molecular weight of 724.87 g/mol. Its IUPAC name is N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID44534850
Molecular FormulaC40H51F3N4O5
Molecular Weight724.87 g/mol
Exact Mass724.38
IUPAC NameN-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CCCN(Cc2cccc(-c3ccc(CNCc4ccc5c(c4)OCO5)cc3)c2)C(=O)CCC2CCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H50N4O3.C2HF3O2/c1-40-20-22-41(23-21-40)18-5-19-42(38(43)17-13-30-6-2-3-7-30)28-33-8-4-9-35(24-33)34-14-10-31(11-15-34)26-39-27-32-12-16-36-37(25-32)45-29-44-36;3-2(4,5)1(6)7/h4,8-12,14-16,24-25,30,39H,2-3,5-7,13,17-23,26-29H2,1H3;(H,6,7)
InChIKeyFZRICFGQFCSEBU-UHFFFAOYSA-N
XLogP6.94
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid 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-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 44534794
1-[3-[4-(1,3-benzodioxol-5-yl)phenyl]propyl]-4-methylpiperazine
CID 170864258
1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid
CID 44536452
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-phenylphenyl)-3-piperidin-1-ylpropanamide
CID 4151500
(E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide
CID 44534821
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87621176
N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 11341939
N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87621620
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105659
N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 44536389
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-phenylbenzamide
CID 18281010

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid (CID 44534850) is N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid is CN1CCN(CCCN(Cc2cccc(-c3ccc(CNCc4ccc5c(c4)OCO5)cc3)c2)C(=O)CCC2CCCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FZRICFGQFCSEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O3.C2HF3O2/c1-40-20-22-41(23-21-40)18-5-19-42(38(43)17-13-30-6-2-3-7-30)28-33-8-4-9-35(24-33)34-14-10-31(11-15-34)26-39-27-32-12-16-36-37(25-32)45-29-44-36;3-2(4,5)1(6)7/h4,8-12,14-16,24-25,30,39H,2-3,5-7,13,17-23,26-29H2,1H3;(H,6,7).
What are the key properties of N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid?
N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 724.87 g/mol, XLogP of 6.94, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).