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

C28H27Cl2F4N3O3 — CID 44536762

IUPAC3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCCN(Cc3ccc(F)cc3)CC2)c1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26Cl2FN3O.C2HF3O2/c27-24-10-7-21(16-25(24)28)26(33)30-23-4-1-3-20(15-23)18-32-12-2-11-31(13-14-32)17-19-5-8-22(29)9-6-19;3-2(4,5)1(6)7/h1,3-10,15-16H,2,11-14,17-18H2,(H,30,33);(H,6,7)
InChIKeyKCRMXRCAYMQQBM-UHFFFAOYSA-N
MW600.44 g/mol
LogP6.73
Rot. Bonds6

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

3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536762) has the molecular formula C28H27Cl2F4N3O3 and a molecular weight of 600.44 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44536762
Molecular FormulaC28H27Cl2F4N3O3
Molecular Weight600.44 g/mol
Exact Mass599.14
IUPAC Name3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCCN(Cc3ccc(F)cc3)CC2)c1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26Cl2FN3O.C2HF3O2/c27-24-10-7-21(16-25(24)28)26(33)30-23-4-1-3-20(15-23)18-32-12-2-11-31(13-14-32)17-19-5-8-22(29)9-6-19;3-2(4,5)1(6)7/h1,3-10,15-16H,2,11-14,17-18H2,(H,30,33);(H,6,7)
InChIKeyKCRMXRCAYMQQBM-UHFFFAOYSA-N
XLogP6.73
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.44
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536756
3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527504
N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529982
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45481314
N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 44536868
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
N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530010
3-fluoro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34455176
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
tert-butyl 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 177335680
3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524370

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44536762) is 3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(CN2CCCN(Cc3ccc(F)cc3)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-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KCRMXRCAYMQQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O.C2HF3O2/c27-24-10-7-21(16-25(24)28)26(33)30-23-4-1-3-20(15-23)18-32-12-2-11-31(13-14-32)17-19-5-8-22(29)9-6-19;3-2(4,5)1(6)7/h1,3-10,15-16H,2,11-14,17-18H2,(H,30,33);(H,6,7).
What are the key properties of 3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 600.44 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).