2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine

C31H40F2N4 — CID 57061319

IUPAC2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine
SMILESCNCC/N=C1\CC(C(C)C)=CC=C(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1C
InChIInChI=1S/C31H40F2N4/c1-22(2)26-9-14-30(23(3)29(21-26)35-16-15-34-4)36-17-19-37(20-18-36)31(24-5-10-27(32)11-6-24)25-7-12-28(33)13-8-25/h5-14,22-23,31,34H,15-21H2,1-4H3/b35-29+
InChIKeyULGNZYGDJLMXBR-OZMGXUMRSA-N
MW506.69 g/mol
LogP5.84
Rot. Bonds8

About 2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine

2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine (PubChem CID 57061319) has the molecular formula C31H40F2N4 and a molecular weight of 506.69 g/mol. Its IUPAC name is 2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine.

Molecular Properties

Compound Name2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine
PubChem CID57061319
Molecular FormulaC31H40F2N4
Molecular Weight506.69 g/mol
Exact Mass506.32
IUPAC Name2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine
SMILESCNCC/N=C1\CC(C(C)C)=CC=C(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1C
InChIInChI=1S/C31H40F2N4/c1-22(2)26-9-14-30(23(3)29(21-26)35-16-15-34-4)36-17-19-37(20-18-36)31(24-5-10-27(32)11-6-24)25-7-12-28(33)13-8-25/h5-14,22-23,31,34H,15-21H2,1-4H3/b35-29+
InChIKeyULGNZYGDJLMXBR-OZMGXUMRSA-N
XLogP5.84
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine 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

1-(Bis(4-fluorophenyl)methyl)piperazine
CID 152932
4-[2-[(1-(Phenyl)ethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]piperidine
CID 10664892
(R)-N-benzyl-2-((R)-3-isopropyl-4-phenethylpiperazin-1-yl)-3-methylbutan-1-amine
CID 45482233
N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 72024124
8-[(2R)-2-amino-3-methylbutyl]-N-[bis(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 137653230
1-((4-Fluorophenyl)(phenyl)methyl)piperazine
CID 2778990
(2R,5R)-2-benzyl-1-[(4-fluorophenyl)methyl]-5-methylpiperazine
CID 71623514
(2R,5R)-1-benzhydryl-5-methyl-2-pentylpiperazine
CID 73353426
5H-Dibenzo(a,d)cyclohepten-5-amine, N-ethyl-10-(4-methyl-1-piperazinyl)-
CID 3044277
(2S)-1-[2-(3-fluorophenyl)ethyl]-2-phenylpiperazine
CID 44143122
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 56824359
(2R,3S,5R,6S)-2,6-bis(3-fluorophenyl)-N-methoxy-3,5-dimethylpiperidin-4-imine
CID 57396354

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine?
The IUPAC name of 2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine (CID 57061319) is 2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine.
What is the SMILES notation for 2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine?
The canonical SMILES for 2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine is CNCC/N=C1\CC(C(C)C)=CC=C(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1C.
What is the InChIKey of 2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine?
The InChIKey is ULGNZYGDJLMXBR-OZMGXUMRSA-N. The full InChI is InChI=1S/C31H40F2N4/c1-22(2)26-9-14-30(23(3)29(21-26)35-16-15-34-4)36-17-19-37(20-18-36)31(24-5-10-27(32)11-6-24)25-7-12-28(33)13-8-25/h5-14,22-23,31,34H,15-21H2,1-4H3/b35-29+.
What are the key properties of 2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine?
2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine has a molecular weight of 506.69 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]-N-methylethanamine is sourced from PubChem (CID 57061319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).