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

C28H27F6N3O3 — CID 44529982

IUPACN-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(F)c(F)c1)c1ccc(CN2CCCN(Cc3cccc(F)c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F3N3O.C2HF3O2/c27-22-4-1-3-20(15-22)18-32-12-2-11-31(13-14-32)17-19-5-7-21(8-6-19)26(33)30-23-9-10-24(28)25(29)16-23;3-2(4,5)1(6)7/h1,3-10,15-16H,2,11-14,17-18H2,(H,30,33);(H,6,7)
InChIKeyIFVPHSQOEXLZMF-UHFFFAOYSA-N
MW567.53 g/mol
LogP5.70
Rot. Bonds6

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

N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44529982) has the molecular formula C28H27F6N3O3 and a molecular weight of 567.53 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44529982
Molecular FormulaC28H27F6N3O3
Molecular Weight567.53 g/mol
Exact Mass567.20
IUPAC NameN-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(F)c(F)c1)c1ccc(CN2CCCN(Cc3cccc(F)c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F3N3O.C2HF3O2/c27-22-4-1-3-20(15-22)18-32-12-2-11-31(13-14-32)17-19-5-7-21(8-6-19)26(33)30-23-9-10-24(28)25(29)16-23;3-2(4,5)1(6)7/h1,3-10,15-16H,2,11-14,17-18H2,(H,30,33);(H,6,7)
InChIKeyIFVPHSQOEXLZMF-UHFFFAOYSA-N
XLogP5.70
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529986
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45480770
N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530010
3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536762
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide
CID 44528282
N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530064
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45481254
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 45481216
3-fluoro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34455176
3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536756

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44529982) is N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(F)c(F)c1)c1ccc(CN2CCCN(Cc3cccc(F)c3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is IFVPHSQOEXLZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O.C2HF3O2/c27-22-4-1-3-20(15-22)18-32-12-2-11-31(13-14-32)17-19-5-7-21(8-6-19)26(33)30-23-9-10-24(28)25(29)16-23;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 N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 567.53 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).