N-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide

C23H22ClF2N3O2 — CID 58020101

IUPACN-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1
InChIInChI=1S/C23H22ClF2N3O2/c1-29(2)14-22(30)28-21-9-7-16(13-27-21)10-15-6-8-20(31-23(25)26)19(11-15)17-4-3-5-18(24)12-17/h3-9,11-13,23H,10,14H2,1-2H3,(H,27,28,30)
InChIKeyHUCMUPUUZFHVJC-UHFFFAOYSA-N
MW445.90 g/mol
LogP5.09
Rot. Bonds8

About N-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide

N-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide (PubChem CID 58020101) has the molecular formula C23H22ClF2N3O2 and a molecular weight of 445.90 g/mol. Its IUPAC name is N-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide
PubChem CID58020101
Molecular FormulaC23H22ClF2N3O2
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC NameN-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1
InChIInChI=1S/C23H22ClF2N3O2/c1-29(2)14-22(30)28-21-9-7-16(13-27-21)10-15-6-8-20(31-23(25)26)19(11-15)17-4-3-5-18(24)12-17/h3-9,11-13,23H,10,14H2,1-2H3,(H,27,28,30)
InChIKeyHUCMUPUUZFHVJC-UHFFFAOYSA-N
XLogP5.09
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.90
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide (CID 58020101) is N-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.
What is the InChIKey of N-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide?
The InChIKey is HUCMUPUUZFHVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O2/c1-29(2)14-22(30)28-21-9-7-16(13-27-21)10-15-6-8-20(31-23(25)26)19(11-15)17-4-3-5-18(24)12-17/h3-9,11-13,23H,10,14H2,1-2H3,(H,27,28,30).
What are the key properties of N-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide?
N-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide has a molecular weight of 445.90 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 58020101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).