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

C29H28ClF3N4O3 — CID 44530010

IUPACN-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(CN2CCCN(Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27ClN4O.C2HF3O2/c28-25-9-11-26(12-10-25)30-27(33)24-7-5-21(6-8-24)19-31-13-2-14-32(16-15-31)20-23-4-1-3-22(17-23)18-29;3-2(4,5)1(6)7/h1,3-12,17H,2,13-16,19-20H2,(H,30,33);(H,6,7)
InChIKeyHEXVEVWKLGUTFK-UHFFFAOYSA-N
MW573.02 g/mol
LogP5.81
Rot. Bonds6

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

N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44530010) has the molecular formula C29H28ClF3N4O3 and a molecular weight of 573.02 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44530010
Molecular FormulaC29H28ClF3N4O3
Molecular Weight573.02 g/mol
Exact Mass572.18
IUPAC NameN-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(CN2CCCN(Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27ClN4O.C2HF3O2/c28-25-9-11-26(12-10-25)30-27(33)24-7-5-21(6-8-24)19-31-13-2-14-32(16-15-31)20-23-4-1-3-22(17-23)18-29;3-2(4,5)1(6)7/h1,3-12,17H,2,13-16,19-20H2,(H,30,33);(H,6,7)
InChIKeyHEXVEVWKLGUTFK-UHFFFAOYSA-N
XLogP5.81
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.02
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530064
N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529440
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-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536762
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45481314
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45480770
3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44529407
N-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529986
N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 45481497
4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 44530001
4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid
CID 154912066

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44530010) is N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is N#Cc1cccc(CN2CCCN(Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HEXVEVWKLGUTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O.C2HF3O2/c28-25-9-11-26(12-10-25)30-27(33)24-7-5-21(6-8-24)19-31-13-2-14-32(16-15-31)20-23-4-1-3-22(17-23)18-29;3-2(4,5)1(6)7/h1,3-12,17H,2,13-16,19-20H2,(H,30,33);(H,6,7).
What are the key properties of N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.02 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).