N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide

C18H17ClF3N3O3 — CID 87526451

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide
SMILESCNC(=O)C(CONC(=O)c1ccccc1)Cc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H17ClF3N3O3/c1-23-16(26)12(10-28-25-17(27)11-5-3-2-4-6-11)7-15-14(19)8-13(9-24-15)18(20,21)22/h2-6,8-9,12H,7,10H2,1H3,(H,23,26)(H,25,27)
InChIKeyPAQQLEWTCPEKPW-UHFFFAOYSA-N
MW415.80 g/mol
LogP3.02
Rot. Bonds7

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide (PubChem CID 87526451) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide
PubChem CID87526451
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide
SMILESCNC(=O)C(CONC(=O)c1ccccc1)Cc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H17ClF3N3O3/c1-23-16(26)12(10-28-25-17(27)11-5-3-2-4-6-11)7-15-14(19)8-13(9-24-15)18(20,21)22/h2-6,8-9,12H,7,10H2,1H3,(H,23,26)(H,25,27)
InChIKeyPAQQLEWTCPEKPW-UHFFFAOYSA-N
XLogP3.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxy-1-oxopropan-2-yl]azanium
CID 7097279
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethanamine
CID 63196526
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide
CID 86732539
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(1-phenylethyl)acetamide
CID 3848305
dimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate
CID 142381959
3-chloro-2-(2-chloro-3-methoxypropyl)-5-(trifluoromethyl)pyridine
CID 63205098
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea
CID 2745366
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-2,5-dimethylbenzamide
CID 24888327
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]benzoate
CID 75175960
N-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113249806
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-methyl-2-phenoxypropanamide
CID 70568807
2-(benzenesulfonylmethyl)-3-chloro-5-(trifluoromethyl)pyridine
CID 1475890

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide (CID 87526451) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide is CNC(=O)C(CONC(=O)c1ccccc1)Cc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide?
The InChIKey is PAQQLEWTCPEKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3/c1-23-16(26)12(10-28-25-17(27)11-5-3-2-4-6-11)7-15-14(19)8-13(9-24-15)18(20,21)22/h2-6,8-9,12H,7,10H2,1H3,(H,23,26)(H,25,27).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide has a molecular weight of 415.80 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide is sourced from PubChem (CID 87526451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).