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

C30H38F2N4 — CID 57186369

IUPAC2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]ethanamine
SMILESCC(C)C1=CC=C(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(C)/C(=N/CCN)C1
InChIInChI=1S/C30H38F2N4/c1-21(2)25-8-13-29(22(3)28(20-25)34-15-14-33)35-16-18-36(19-17-35)30(23-4-9-26(31)10-5-23)24-6-11-27(32)12-7-24/h4-13,21-22,30H,14-20,33H2,1-3H3/b34-28+
InChIKeyCTKPSHFGOCEGLC-CDSHQWRTSA-N
MW492.66 g/mol
LogP5.58
Rot. Bonds7

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

2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]ethanamine (PubChem CID 57186369) has the molecular formula C30H38F2N4 and a molecular weight of 492.66 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]ethanamine.

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]ethanamine
PubChem CID57186369
Molecular FormulaC30H38F2N4
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Name2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]ethanamine
SMILESCC(C)C1=CC=C(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(C)/C(=N/CCN)C1
InChIInChI=1S/C30H38F2N4/c1-21(2)25-8-13-29(22(3)28(20-25)34-15-14-33)35-16-18-36(19-17-35)30(23-4-9-26(31)10-5-23)24-6-11-27(32)12-7-24/h4-13,21-22,30H,14-20,33H2,1-3H3/b34-28+
InChIKeyCTKPSHFGOCEGLC-CDSHQWRTSA-N
XLogP5.58
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 152932
CID 152932
CID 72024124
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CID 137653230
CID 137653230
CID 2778990
CID 2778990
CID 71623514
CID 71623514
CID 56824359
CID 56824359
CID 57396354
CID 57396354
CID 57398063
CID 57398063
CID 57399719
CID 57399719
CID 4445635
CID 4445635
CID 141484890
CID 141484890
CID 3037121
CID 3037121

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]ethanamine?
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]ethanamine (CID 57186369) is 2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]ethanamine.
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]ethanamine?
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]ethanamine is CC(C)C1=CC=C(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(C)/C(=N/CCN)C1.
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]ethanamine?
The InChIKey is CTKPSHFGOCEGLC-CDSHQWRTSA-N. The full InChI is InChI=1S/C30H38F2N4/c1-21(2)25-8-13-29(22(3)28(20-25)34-15-14-33)35-16-18-36(19-17-35)30(23-4-9-26(31)10-5-23)24-6-11-27(32)12-7-24/h4-13,21-22,30H,14-20,33H2,1-3H3/b34-28+.
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]ethanamine?
2-[[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylcyclohepta-3,5-dien-1-ylidene]amino]ethanamine has a molecular weight of 492.66 g/mol, XLogP of 5.58, 7 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]ethanamine is sourced from PubChem (CID 57186369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).