N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide

C20H22ClF2N3O — CID 87019504

IUPACN-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc(F)cc1Cl)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22ClF2N3O/c1-14(20(27)24-19-8-5-16(23)13-18(19)21)25-9-2-10-26(12-11-25)17-6-3-15(22)4-7-17/h3-8,13-14H,2,9-12H2,1H3,(H,24,27)
InChIKeyNMDHCWJNWCZRBX-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.16
Rot. Bonds4

About N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide

N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide (PubChem CID 87019504) has the molecular formula C20H22ClF2N3O and a molecular weight of 393.87 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
PubChem CID87019504
Molecular FormulaC20H22ClF2N3O
Molecular Weight393.87 g/mol
Exact Mass393.14
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc(F)cc1Cl)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22ClF2N3O/c1-14(20(27)24-19-8-5-16(23)13-18(19)21)25-9-2-10-26(12-11-25)17-6-3-15(22)4-7-17/h3-8,13-14H,2,9-12H2,1H3,(H,24,27)
InChIKeyNMDHCWJNWCZRBX-UHFFFAOYSA-N
XLogP4.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 51167962
N-(2,4-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 46800951
N-(4-acetamido-2-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 86968144
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
CID 87019505
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 9431500
(2R)-N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 9431310
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774044
N-(2-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 46673136
N-(2-chloro-4-fluorophenyl)-2-(3-methylpiperidin-1-yl)propanamide
CID 42911884
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019587
N-(5-amino-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide;dihydrochloride
CID 120569030
(2R)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 41038243

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide (CID 87019504) is N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide is CC(C(=O)Nc1ccc(F)cc1Cl)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is NMDHCWJNWCZRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N3O/c1-14(20(27)24-19-8-5-16(23)13-18(19)21)25-9-2-10-26(12-11-25)17-6-3-15(22)4-7-17/h3-8,13-14H,2,9-12H2,1H3,(H,24,27).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide?
N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 393.87 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 87019504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).