N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide

C17H25ClFN3O — CID 124755083

IUPACN-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide
SMILESCN(C)[C@@H]1CCCN(CCC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H25ClFN3O/c1-21(2)14-4-3-9-22(10-7-14)11-8-17(23)20-13-5-6-16(19)15(18)12-13/h5-6,12,14H,3-4,7-11H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyPOLTVZZTSVBYPQ-CQSZACIVSA-N
MW341.86 g/mol
LogP3.22
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide

N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide (PubChem CID 124755083) has the molecular formula C17H25ClFN3O and a molecular weight of 341.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide
PubChem CID124755083
Molecular FormulaC17H25ClFN3O
Molecular Weight341.86 g/mol
Exact Mass341.17
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide
SMILESCN(C)[C@@H]1CCCN(CCC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H25ClFN3O/c1-21(2)14-4-3-9-22(10-7-14)11-8-17(23)20-13-5-6-16(19)15(18)12-13/h5-6,12,14H,3-4,7-11H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyPOLTVZZTSVBYPQ-CQSZACIVSA-N
XLogP3.22
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-(3-chloro-4-fluorophenyl)-2-[3-(methylaminomethyl)piperidin-1-yl]acetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide (CID 124755083) is N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide is CN(C)[C@@H]1CCCN(CCC(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide?
The InChIKey is POLTVZZTSVBYPQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25ClFN3O/c1-21(2)14-4-3-9-22(10-7-14)11-8-17(23)20-13-5-6-16(19)15(18)12-13/h5-6,12,14H,3-4,7-11H2,1-2H3,(H,20,23)/t14-/m1/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide?
N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide has a molecular weight of 341.86 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide is sourced from PubChem (CID 124755083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).