4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid

C30H33ClF3N3O3 — CID 44530080

IUPAC4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(Cl)c4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32ClN3O.C2HF3O2/c1-2-22-9-13-27(14-10-22)30-28(33)25-11-7-23(8-12-25)20-31-15-4-16-32(18-17-31)21-24-5-3-6-26(29)19-24;3-2(4,5)1(6)7/h3,5-14,19H,2,4,15-18,20-21H2,1H3,(H,30,33);(H,6,7)
InChIKeyUBHOQHIZPYJNNR-UHFFFAOYSA-N
MW576.06 g/mol
LogP6.50
Rot. Bonds7

About 4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid

4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44530080) has the molecular formula C30H33ClF3N3O3 and a molecular weight of 576.06 g/mol. Its IUPAC name is 4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44530080
Molecular FormulaC30H33ClF3N3O3
Molecular Weight576.06 g/mol
Exact Mass575.22
IUPAC Name4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(Cl)c4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32ClN3O.C2HF3O2/c1-2-22-9-13-27(14-10-22)30-28(33)25-11-7-23(8-12-25)20-31-15-4-16-32(18-17-31)21-24-5-3-6-26(29)19-24;3-2(4,5)1(6)7/h3,5-14,19H,2,4,15-18,20-21H2,1H3,(H,30,33);(H,6,7)
InChIKeyUBHOQHIZPYJNNR-UHFFFAOYSA-N
XLogP6.50
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.06
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

7-chloro-4-[(2-fluorophenyl)-oxomethyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4084010
3,5-Dichloro-N-[4-(5-dimethylamino-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-benzamide
CID 10838492
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524260
4-chloro-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524262
4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524264
3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524270
3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524272
3-chloro-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524274
3-cyano-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524278
4-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524344
4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524346
4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524348

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid (CID 44530080) is 4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid is CCc1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(Cl)c4)CC3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is UBHOQHIZPYJNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O.C2HF3O2/c1-2-22-9-13-27(14-10-22)30-28(33)25-11-7-23(8-12-25)20-31-15-4-16-32(18-17-31)21-24-5-3-6-26(29)19-24;3-2(4,5)1(6)7/h3,5-14,19H,2,4,15-18,20-21H2,1H3,(H,30,33);(H,6,7).
What are the key properties of 4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid?
4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 576.06 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).