N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide

C20H22Cl2FN3O — CID 87019613

IUPACN-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
SMILESO=C(CCN1CCCN(c2ccc(F)cc2)CC1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl2FN3O/c21-17-3-1-4-18(22)20(17)24-19(27)9-12-25-10-2-11-26(14-13-25)16-7-5-15(23)6-8-16/h1,3-8H,2,9-14H2,(H,24,27)
InChIKeyCNUADFIPPRKFOL-UHFFFAOYSA-N
MW410.32 g/mol
LogP4.67
Rot. Bonds5

About N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide

N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide (PubChem CID 87019613) has the molecular formula C20H22Cl2FN3O and a molecular weight of 410.32 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
PubChem CID87019613
Molecular FormulaC20H22Cl2FN3O
Molecular Weight410.32 g/mol
Exact Mass409.11
IUPAC NameN-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
SMILESO=C(CCN1CCCN(c2ccc(F)cc2)CC1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl2FN3O/c21-17-3-1-4-18(22)20(17)24-19(27)9-12-25-10-2-11-26(14-13-25)16-7-5-15(23)6-8-16/h1,3-8H,2,9-14H2,(H,24,27)
InChIKeyCNUADFIPPRKFOL-UHFFFAOYSA-N
XLogP4.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-diethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 109027339
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3,4,5-trichlorophenyl)propanamide
CID 142695542
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide
CID 87015722
N-(2,6-dichlorophenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041798
3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2,6-dichlorophenyl)propanamide
CID 24589425
N-(2-cyanophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 51302573
methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109027365
N-(3,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 109027329
N-(2,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 109027327
N-[2-(4-fluorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 109024942
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methylpropyl)propanamide
CID 109012594
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019628

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide (CID 87019613) is N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide is O=C(CCN1CCCN(c2ccc(F)cc2)CC1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is CNUADFIPPRKFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FN3O/c21-17-3-1-4-18(22)20(17)24-19(27)9-12-25-10-2-11-26(14-13-25)16-7-5-15(23)6-8-16/h1,3-8H,2,9-14H2,(H,24,27).
What are the key properties of N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide?
N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 410.32 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 87019613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).