2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide

C18H13Cl2F5N6O — CID 165400906

About 2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide

2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide (PubChem CID 165400906) has the molecular formula C18H13Cl2F5N6O and a molecular weight of 495.24 g/mol. Its IUPAC name is 2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide
• PubChem CID: 165400906
• Molecular Formula: C18H13Cl2F5N6O
• Molecular Weight: 495.24 g/mol
• Exact Mass: 494.04
• IUPAC Name: 2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide
• SMILES: O=C(CCl)Nc1cnc(Cl)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C(F)F)cc1
• InChI: InChI=1S/C18H13Cl2F5N6O/c19-5-13(32)28-11-7-27-16(20)30-14(11)26-6-9-1-3-10(4-2-9)15-29-12(18(23,24)25)8-31(15)17(21)22/h1-4,7-8,17H,5-6H2,(H,28,32)(H,26,27,30)
• InChIKey: ZGQUIFMEWZTFLX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.24
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide?

The IUPAC name of 2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide (CID 165400906) is 2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide.

What is the SMILES notation for 2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide?

The canonical SMILES for 2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide is O=C(CCl)Nc1cnc(Cl)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C(F)F)cc1.

What is the InChIKey of 2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide?

The InChIKey is ZGQUIFMEWZTFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F5N6O/c19-5-13(32)28-11-7-27-16(20)30-14(11)26-6-9-1-3-10(4-2-9)15-29-12(18(23,24)25)8-31(15)17(21)22/h1-4,7-8,17H,5-6H2,(H,28,32)(H,26,27,30).

What are the key properties of 2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide?

2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide has a molecular weight of 495.24 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-chloro-4-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 165400906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).