N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide

C21H20ClF3N4O3 — CID 32643004

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
SMILESCc1noc(C)c1COc1ccccc1C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H20ClF3N4O3/c1-12-16(13(2)32-29-12)11-31-18-6-4-3-5-15(18)20(30)27-8-7-26-19-17(22)9-14(10-28-19)21(23,24)25/h3-6,9-10H,7-8,11H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyWKICHHDOXKYJBX-UHFFFAOYSA-N
MW468.86 g/mol
LogP4.78
Rot. Bonds8

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide (PubChem CID 32643004) has the molecular formula C21H20ClF3N4O3 and a molecular weight of 468.86 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
PubChem CID32643004
Molecular FormulaC21H20ClF3N4O3
Molecular Weight468.86 g/mol
Exact Mass468.12
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
SMILESCc1noc(C)c1COc1ccccc1C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H20ClF3N4O3/c1-12-16(13(2)32-29-12)11-31-18-6-4-3-5-15(18)20(30)27-8-7-26-19-17(22)9-14(10-28-19)21(23,24)25/h3-6,9-10H,7-8,11H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyWKICHHDOXKYJBX-UHFFFAOYSA-N
XLogP4.78
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide (CID 32643004) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide is Cc1noc(C)c1COc1ccccc1C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide?
The InChIKey is WKICHHDOXKYJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3/c1-12-16(13(2)32-29-12)11-31-18-6-4-3-5-15(18)20(30)27-8-7-26-19-17(22)9-14(10-28-19)21(23,24)25/h3-6,9-10H,7-8,11H2,1-2H3,(H,26,28)(H,27,30).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide has a molecular weight of 468.86 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide is sourced from PubChem (CID 32643004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).