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

C25H28Cl2F3N3O3 — CID 44536756

IUPAC3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCCN(CC3CC3)CC2)c1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27Cl2N3O.C2HF3O2/c24-21-8-7-19(14-22(21)25)23(29)26-20-4-1-3-18(13-20)16-28-10-2-9-27(11-12-28)15-17-5-6-17;3-2(4,5)1(6)7/h1,3-4,7-8,13-14,17H,2,5-6,9-12,15-16H2,(H,26,29);(H,6,7)
InChIKeyLPGUXUSUOVJOJW-UHFFFAOYSA-N
MW546.42 g/mol
LogP5.80
Rot. Bonds6

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

3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536756) has the molecular formula C25H28Cl2F3N3O3 and a molecular weight of 546.42 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44536756
Molecular FormulaC25H28Cl2F3N3O3
Molecular Weight546.42 g/mol
Exact Mass545.15
IUPAC Name3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCCN(CC3CC3)CC2)c1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27Cl2N3O.C2HF3O2/c24-21-8-7-19(14-22(21)25)23(29)26-20-4-1-3-18(13-20)16-28-10-2-9-27(11-12-28)15-17-5-6-17;3-2(4,5)1(6)7/h1,3-4,7-8,13-14,17H,2,5-6,9-12,15-16H2,(H,26,29);(H,6,7)
InChIKeyLPGUXUSUOVJOJW-UHFFFAOYSA-N
XLogP5.80
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.42
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

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-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527504
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-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536806
N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529982
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-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 44536796
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
3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44529407
1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide
CID 86620972

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44536756) is 3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(CN2CCCN(CC3CC3)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-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is LPGUXUSUOVJOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O.C2HF3O2/c24-21-8-7-19(14-22(21)25)23(29)26-20-4-1-3-18(13-20)16-28-10-2-9-27(11-12-28)15-17-5-6-17;3-2(4,5)1(6)7/h1,3-4,7-8,13-14,17H,2,5-6,9-12,15-16H2,(H,26,29);(H,6,7).
What are the key properties of 3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.42 g/mol, XLogP of 5.80, 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-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).