N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide

C38H37ClF3N9O4S2 — CID 160614073

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide (PubChem CID 160614073) has the molecular formula C38H37ClF3N9O4S2 and a molecular weight of 840.35 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
• PubChem CID: 160614073
• Molecular Formula: C38H37ClF3N9O4S2
• Molecular Weight: 840.35 g/mol
• Exact Mass: 839.21
• IUPAC Name: N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
• SMILES: Cc1cc(CSc2ccccc2C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)on1.Cc1cc(CSc2ccccc2C(=O)NCCNc2ncccn2)on1
• InChI: InChI=1S/C20H18ClF3N4O2S.C18H19N5O2S/c1-12-8-14(30-28-12)11-31-17-5-3-2-4-15(17)19(29)26-7-6-25-18-16(21)9-13(10-27-18)20(22,23)24;1-13-11-14(25-23-13)12-26-16-6-3-2-5-15(16)17(24)19-9-10-22-18-20-7-4-8-21-18/h2-5,8-10H,6-7,11H2,1H3,(H,25,27)(H,26,29);2-8,11H,9-10,12H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: RFVYUVSNULKGDQ-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 172.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.35
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?

The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide (CID 160614073) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide.

What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?

The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide is Cc1cc(CSc2ccccc2C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)on1.Cc1cc(CSc2ccccc2C(=O)NCCNc2ncccn2)on1.

What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?

The InChIKey is RFVYUVSNULKGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S.C18H19N5O2S/c1-12-8-14(30-28-12)11-31-17-5-3-2-4-15(17)19(29)26-7-6-25-18-16(21)9-13(10-27-18)20(22,23)24;1-13-11-14(25-23-13)12-26-16-6-3-2-5-15(16)17(24)19-9-10-22-18-20-7-4-8-21-18/h2-5,8-10H,6-7,11H2,1H3,(H,25,27)(H,26,29);2-8,11H,9-10,12H2,1H3,(H,19,24)(H,20,21,22).

What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide has a molecular weight of 840.35 g/mol, XLogP of 8.09, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 160614073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).