3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C26H26Cl2F3N3O3S — CID 44527504

IUPAC3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCCN(Cc3ccsc3)CC2)c1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25Cl2N3OS.C2HF3O2/c25-22-6-5-20(14-23(22)26)24(30)27-21-4-1-3-18(13-21)15-28-8-2-9-29(11-10-28)16-19-7-12-31-17-19;3-2(4,5)1(6)7/h1,3-7,12-14,17H,2,8-11,15-16H2,(H,27,30);(H,6,7)
InChIKeyDOYLIOLYONDPHP-UHFFFAOYSA-N
MW588.48 g/mol
LogP6.65
Rot. Bonds6

About 3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44527504) has the molecular formula C26H26Cl2F3N3O3S and a molecular weight of 588.48 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44527504
Molecular FormulaC26H26Cl2F3N3O3S
Molecular Weight588.48 g/mol
Exact Mass587.10
IUPAC Name3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCCN(Cc3ccsc3)CC2)c1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25Cl2N3OS.C2HF3O2/c25-22-6-5-20(14-23(22)26)24(30)27-21-4-1-3-18(13-21)15-28-8-2-9-29(11-10-28)16-19-7-12-31-17-19;3-2(4,5)1(6)7/h1,3-7,12-14,17H,2,8-11,15-16H2,(H,27,30);(H,6,7)
InChIKeyDOYLIOLYONDPHP-UHFFFAOYSA-N
XLogP6.65
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.48
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536762
3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536756
N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 44536868
3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524370
N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536806
N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 44536796
3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536820
N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 44527567
N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529982
3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44529407
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530010

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44527504) is 3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(CN2CCCN(Cc3ccsc3)CC2)c1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is DOYLIOLYONDPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3OS.C2HF3O2/c25-22-6-5-20(14-23(22)26)24(30)27-21-4-1-3-18(13-21)15-28-8-2-9-29(11-10-28)16-19-7-12-31-17-19;3-2(4,5)1(6)7/h1,3-7,12-14,17H,2,8-11,15-16H2,(H,27,30);(H,6,7).
What are the key properties of 3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.48 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).