1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane

C31H35F5N4 — CID 152660561

IUPAC1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2ccc(C(F)(F)F)c(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)CC1
InChIInChI=1S/C31H35F5N4/c1-37-13-2-14-39(18-15-37)28-11-12-29(31(34,35)36)25(21-28)22-38-16-19-40(20-17-38)30(23-3-7-26(32)8-4-23)24-5-9-27(33)10-6-24/h3-12,21,30H,2,13-20,22H2,1H3
InChIKeyZJLQUNNOYDLJNE-UHFFFAOYSA-N
MW558.64 g/mol
LogP6.03
Rot. Bonds6

About 1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane

1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane (PubChem CID 152660561) has the molecular formula C31H35F5N4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane
PubChem CID152660561
Molecular FormulaC31H35F5N4
Molecular Weight558.64 g/mol
Exact Mass558.28
IUPAC Name1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2ccc(C(F)(F)F)c(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)CC1
InChIInChI=1S/C31H35F5N4/c1-37-13-2-14-39(18-15-37)28-11-12-29(31(34,35)36)25(21-28)22-38-16-19-40(20-17-38)30(23-3-7-26(32)8-4-23)24-5-9-27(33)10-6-24/h3-12,21,30H,2,13-20,22H2,1H3
InChIKeyZJLQUNNOYDLJNE-UHFFFAOYSA-N
XLogP6.03
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane (CID 152660561) is 1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane is CN1CCCN(c2ccc(C(F)(F)F)c(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)CC1.
What is the InChIKey of 1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane?
The InChIKey is ZJLQUNNOYDLJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F5N4/c1-37-13-2-14-39(18-15-37)28-11-12-29(31(34,35)36)25(21-28)22-38-16-19-40(20-17-38)30(23-3-7-26(32)8-4-23)24-5-9-27(33)10-6-24/h3-12,21,30H,2,13-20,22H2,1H3.
What are the key properties of 1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane?
1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane has a molecular weight of 558.64 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 152660561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).