tert-butyl N-[[1-[5-(2-chloroethylcarbamoylamino)-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]-N-methylcarbamate

C25H37Cl2F3N6O3 — CID 165408367

About tert-butyl N-[[1-[5-(2-chloroethylcarbamoylamino)-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[5-(2-chloroethylcarbamoylamino)-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 165408367) has the molecular formula C25H37Cl2F3N6O3 and a molecular weight of 597.51 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-(2-chloroethylcarbamoylamino)-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[5-(2-chloroethylcarbamoylamino)-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
• PubChem CID: 165408367
• Molecular Formula: C25H37Cl2F3N6O3
• Molecular Weight: 597.51 g/mol
• Exact Mass: 596.23
• IUPAC Name: tert-butyl N-[[1-[5-(2-chloroethylcarbamoylamino)-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
• SMILES: CN(CC1CCN(C2NC(c3ccc(C(F)(F)F)c(Cl)c3)NCC2NC(=O)NCCCl)C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H37Cl2F3N6O3/c1-24(2,3)39-23(38)35(4)13-15-7-10-36(14-15)21-19(33-22(37)31-9-8-26)12-32-20(34-21)16-5-6-17(18(27)11-16)25(28,29)30/h5-6,11,15,19-21,32,34H,7-10,12-14H2,1-4H3,(H2,31,33,37)
• InChIKey: VPOWIPJRVLXRND-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 97.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.51
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
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 tert-butyl N-[[1-[5-(2-chloroethylcarbamoylamino)-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[1-[5-(2-chloroethylcarbamoylamino)-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]-N-methylcarbamate (CID 165408367) is tert-butyl N-[[1-[5-(2-chloroethylcarbamoylamino)-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]-N-methylcarbamate.

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

The canonical SMILES for tert-butyl N-[[1-[5-(2-chloroethylcarbamoylamino)-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]-N-methylcarbamate is CN(CC1CCN(C2NC(c3ccc(C(F)(F)F)c(Cl)c3)NCC2NC(=O)NCCCl)C1)C(=O)OC(C)(C)C.

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

The InChIKey is VPOWIPJRVLXRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37Cl2F3N6O3/c1-24(2,3)39-23(38)35(4)13-15-7-10-36(14-15)21-19(33-22(37)31-9-8-26)12-32-20(34-21)16-5-6-17(18(27)11-16)25(28,29)30/h5-6,11,15,19-21,32,34H,7-10,12-14H2,1-4H3,(H2,31,33,37).

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

tert-butyl N-[[1-[5-(2-chloroethylcarbamoylamino)-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 597.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[5-(2-chloroethylcarbamoylamino)-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 165408367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).