4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline

C20H18ClF2N5O — CID 136755591

About 4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline

4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline (PubChem CID 136755591) has the molecular formula C20H18ClF2N5O and a molecular weight of 417.85 g/mol. Its IUPAC name is 4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
• PubChem CID: 136755591
• Molecular Formula: C20H18ClF2N5O
• Molecular Weight: 417.85 g/mol
• Exact Mass: 417.12
• IUPAC Name: 4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc([C@@H]2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)cc1
• InChI: InChI=1S/C20H18ClF2N5O/c1-27(2)14-6-3-12(4-7-14)17-10-16(26-20-24-11-25-28(17)20)15-8-5-13(21)9-18(15)29-19(22)23/h3-11,17,19H,1-2H3,(H,24,25,26)/t17-/m0/s1
• InChIKey: XYLYMKRFLDNOMG-KRWDZBQOSA-N
• XLogP: 4.65
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.85
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline (CID 136755591) is 4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@@H]2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)cc1.

What is the InChIKey of 4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?

The InChIKey is XYLYMKRFLDNOMG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClF2N5O/c1-27(2)14-6-3-12(4-7-14)17-10-16(26-20-24-11-25-28(17)20)15-8-5-13(21)9-18(15)29-19(22)23/h3-11,17,19H,1-2H3,(H,24,25,26)/t17-/m0/s1.

What are the key properties of 4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?

4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline has a molecular weight of 417.85 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline is sourced from PubChem (CID 136755591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).