N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C30H36F3N7O — CID 175753999

About N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 175753999) has the molecular formula C30H36F3N7O and a molecular weight of 567.66 g/mol. Its IUPAC name is N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 175753999
• Molecular Formula: C30H36F3N7O
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.29
• IUPAC Name: N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CN1CCC(N2CCN(c3ccc(Nc4ncc(C(F)(F)F)c(N5OCCC5c5ccccc5)n4)cc3)CC2)CC1
• InChI: InChI=1S/C30H36F3N7O/c1-37-14-11-25(12-15-37)39-18-16-38(17-19-39)24-9-7-23(8-10-24)35-29-34-21-26(30(31,32)33)28(36-29)40-27(13-20-41-40)22-5-3-2-4-6-22/h2-10,21,25,27H,11-20H2,1H3,(H,34,35,36)
• InChIKey: LYJLRKQKHKYBQC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 60.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 175753999) is N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CN1CCC(N2CCN(c3ccc(Nc4ncc(C(F)(F)F)c(N5OCCC5c5ccccc5)n4)cc3)CC2)CC1.

What is the InChIKey of N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is LYJLRKQKHKYBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O/c1-37-14-11-25(12-15-37)39-18-16-38(17-19-39)24-9-7-23(8-10-24)35-29-34-21-26(30(31,32)33)28(36-29)40-27(13-20-41-40)22-5-3-2-4-6-22/h2-10,21,25,27H,11-20H2,1H3,(H,34,35,36).

What are the key properties of N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 567.66 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 175753999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).