N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide

C21H25ClFN3O2 — CID 55972764

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide
SMILESO=C(CCOc1ccc(F)cc1Cl)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C21H25ClFN3O2/c22-18-13-17(23)6-7-19(18)28-12-9-21(27)25-15-16-5-8-20(24-14-16)26-10-3-1-2-4-11-26/h5-8,13-14H,1-4,9-12,15H2,(H,25,27)
InChIKeyLYCYYZGSPKUHOI-UHFFFAOYSA-N
MW405.90 g/mol
LogP4.34
Rot. Bonds7

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide (PubChem CID 55972764) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide
PubChem CID55972764
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide
SMILESO=C(CCOc1ccc(F)cc1Cl)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C21H25ClFN3O2/c22-18-13-17(23)6-7-19(18)28-12-9-21(27)25-15-16-5-8-20(24-14-16)26-10-3-1-2-4-11-26/h5-8,13-14H,1-4,9-12,15H2,(H,25,27)
InChIKeyLYCYYZGSPKUHOI-UHFFFAOYSA-N
XLogP4.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 30267448
4-(4-fluorophenyl)-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 37483127
2-(2,5-dichlorophenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 37481539
2,4-difluoro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]ethyl]benzamide
CID 30832263
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546
5-chloro-2-fluoro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 71842572
4-phenoxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 38527586
3,5-dichloro-4-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735028
2-(4-chloro-3-methylphenoxy)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55745410
4-amino-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide;dihydrochloride
CID 119399617
1-(2-ethoxy-4-fluorophenyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55794563
2,5-dichloro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735153

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide (CID 55972764) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide is O=C(CCOc1ccc(F)cc1Cl)NCc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide?
The InChIKey is LYCYYZGSPKUHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O2/c22-18-13-17(23)6-7-19(18)28-12-9-21(27)25-15-16-5-8-20(24-14-16)26-10-3-1-2-4-11-26/h5-8,13-14H,1-4,9-12,15H2,(H,25,27).
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide has a molecular weight of 405.90 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-fluorophenoxy)propanamide is sourced from PubChem (CID 55972764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).