N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide

C21H20ClF3N4O — CID 55851212

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
SMILESN#Cc1ccc(N2CCCN(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H20ClF3N4O/c22-16-4-7-19(18(12-16)21(23,24)25)27-20(30)14-28-8-1-9-29(11-10-28)17-5-2-15(13-26)3-6-17/h2-7,12H,1,8-11,14H2,(H,27,30)
InChIKeyHSYCYABEYJRSES-UHFFFAOYSA-N
MW436.87 g/mol
LogP4.38
Rot. Bonds4

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 55851212) has the molecular formula C21H20ClF3N4O and a molecular weight of 436.87 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
PubChem CID55851212
Molecular FormulaC21H20ClF3N4O
Molecular Weight436.87 g/mol
Exact Mass436.13
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
SMILESN#Cc1ccc(N2CCCN(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H20ClF3N4O/c22-16-4-7-19(18(12-16)21(23,24)25)27-20(30)14-28-8-1-9-29(11-10-28)17-5-2-15(13-26)3-6-17/h2-7,12H,1,8-11,14H2,(H,27,30)
InChIKeyHSYCYABEYJRSES-UHFFFAOYSA-N
XLogP4.38
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019468
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide
CID 55851349
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55850200
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 29157692
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
CID 55850457
2-(4-benzoylpiperazin-1-yl)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 31375697
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]acetamide
CID 86959633
N-(4-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8704214
N-(2,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 7949022
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]acetamide
CID 86959417
2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide
CID 55850964
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 31129710

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide (CID 55851212) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide is N#Cc1ccc(N2CCCN(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)cc1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is HSYCYABEYJRSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O/c22-16-4-7-19(18(12-16)21(23,24)25)27-20(30)14-28-8-1-9-29(11-10-28)17-5-2-15(13-26)3-6-17/h2-7,12H,1,8-11,14H2,(H,27,30).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 436.87 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55851212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).