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

C22H22ClF3N4O — CID 55851349

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H22ClF3N4O/c1-15(21(31)28-20-8-5-17(23)13-19(20)22(24,25)26)29-9-2-10-30(12-11-29)18-6-3-16(14-27)4-7-18/h3-8,13,15H,2,9-12H2,1H3,(H,28,31)
InChIKeyZSQMBCICDUYJME-UHFFFAOYSA-N
MW450.89 g/mol
LogP4.77
Rot. Bonds4

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

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide (PubChem CID 55851349) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide
PubChem CID55851349
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H22ClF3N4O/c1-15(21(31)28-20-8-5-17(23)13-19(20)22(24,25)26)29-9-2-10-30(12-11-29)18-6-3-16(14-27)4-7-18/h3-8,13,15H,2,9-12H2,1H3,(H,28,31)
InChIKeyZSQMBCICDUYJME-UHFFFAOYSA-N
XLogP4.77
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55851212
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 9442657
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
CID 87019505
1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119908250
N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
CID 87019504
N-(2,4-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 46800951
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide
CID 55628198
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 55565860
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55850324
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2S)-2-methylmorpholin-4-yl]propanamide
CID 31519985
N-(4-chloro-2-fluorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 55430380
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 9431500

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide (CID 55851349) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide is CC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is ZSQMBCICDUYJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O/c1-15(21(31)28-20-8-5-17(23)13-19(20)22(24,25)26)29-9-2-10-30(12-11-29)18-6-3-16(14-27)4-7-18/h3-8,13,15H,2,9-12H2,1H3,(H,28,31).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 450.89 g/mol, XLogP of 4.77, 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]propanamide is sourced from PubChem (CID 55851349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).