3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide

C17H18ClF2N3O2 — CID 119127097

IUPAC3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCNCc1ccc(OC(F)F)c(Cl)c1)NCc1cccnc1
InChIInChI=1S/C17H18ClF2N3O2/c18-14-8-12(3-4-15(14)25-17(19)20)9-22-7-5-16(24)23-11-13-2-1-6-21-10-13/h1-4,6,8,10,17,22H,5,7,9,11H2,(H,23,24)
InChIKeyQHVREYLGTOZKMF-UHFFFAOYSA-N
MW369.80 g/mol
LogP3.13
Rot. Bonds9

About 3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide

3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 119127097) has the molecular formula C17H18ClF2N3O2 and a molecular weight of 369.80 g/mol. Its IUPAC name is 3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID119127097
Molecular FormulaC17H18ClF2N3O2
Molecular Weight369.80 g/mol
Exact Mass369.11
IUPAC Name3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCNCc1ccc(OC(F)F)c(Cl)c1)NCc1cccnc1
InChIInChI=1S/C17H18ClF2N3O2/c18-14-8-12(3-4-15(14)25-17(19)20)9-22-7-5-16(24)23-11-13-2-1-6-21-10-13/h1-4,6,8,10,17,22H,5,7,9,11H2,(H,23,24)
InChIKeyQHVREYLGTOZKMF-UHFFFAOYSA-N
XLogP3.13
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)methylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 109021790
N-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethylamino)propanamide
CID 109021011
3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide
CID 35556031
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 71868680
N-(3-methylbutyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023656
N-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023700
(2R)-2-(2,4-dichlorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 881059
2,5-dichloro-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 47076367
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 36873297
3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 119108315
N-[(2-methylphenyl)methyl]-3-(pyridin-3-ylmethylamino)propanamide
CID 109019088
3-(3,4-diethoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 38019578

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide (CID 119127097) is 3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide is O=C(CCNCc1ccc(OC(F)F)c(Cl)c1)NCc1cccnc1.
What is the InChIKey of 3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is QHVREYLGTOZKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N3O2/c18-14-8-12(3-4-15(14)25-17(19)20)9-22-7-5-16(24)23-11-13-2-1-6-21-10-13/h1-4,6,8,10,17,22H,5,7,9,11H2,(H,23,24).
What are the key properties of 3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide?
3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 369.80 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 119127097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).