tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate

C25H36ClF3N5O4+ — CID 165408353

About tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 165408353) has the molecular formula C25H36ClF3N5O4+ and a molecular weight of 563.04 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 165408353
• Molecular Formula: C25H36ClF3N5O4+
• Molecular Weight: 563.04 g/mol
• Exact Mass: 562.24
• IUPAC Name: tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CCN(C2C(N3CCCC3O)CNC(c3ccc(C(F)(F)F)c(Cl)c3)[N+]2=O)C1
• InChI: InChI=1S/C25H35ClF3N5O4/c1-24(2,3)38-23(36)31-12-15-8-10-32(14-15)22-19(33-9-4-5-20(33)35)13-30-21(34(22)37)16-6-7-17(18(26)11-16)25(27,28)29/h6-7,11,15,19-22,30,35H,4-5,8-10,12-14H2,1-3H3/p+1
• InChIKey: PKRUHUWWNRPFSM-UHFFFAOYSA-O
• XLogP: 3.69
• TPSA: 97.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.04
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate (CID 165408353) is tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(C2C(N3CCCC3O)CNC(c3ccc(C(F)(F)F)c(Cl)c3)[N+]2=O)C1.

What is the InChIKey of tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The InChIKey is PKRUHUWWNRPFSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H35ClF3N5O4/c1-24(2,3)38-23(36)31-12-15-8-10-32(14-15)22-19(33-9-4-5-20(33)35)13-30-21(34(22)37)16-6-7-17(18(26)11-16)25(27,28)29/h6-7,11,15,19-22,30,35H,4-5,8-10,12-14H2,1-3H3/p+1.

What are the key properties of tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate?

tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 563.04 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 165408353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).