tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate

C24H29ClF3N5O5 — CID 174189431

About tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate

tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate (PubChem CID 174189431) has the molecular formula C24H29ClF3N5O5 and a molecular weight of 559.97 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate
• PubChem CID: 174189431
• Molecular Formula: C24H29ClF3N5O5
• Molecular Weight: 559.97 g/mol
• Exact Mass: 559.18
• IUPAC Name: tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOc1cnc(-c2ccc(Cl)c(C(F)(F)F)c2)nc1N1CCC(COC(N)=O)C1
• InChI: InChI=1S/C24H29ClF3N5O5/c1-23(2,3)38-22(35)30-7-9-36-18-11-31-19(15-4-5-17(25)16(10-15)24(26,27)28)32-20(18)33-8-6-14(12-33)13-37-21(29)34/h4-5,10-11,14H,6-9,12-13H2,1-3H3,(H2,29,34)(H,30,35)
• InChIKey: MAROXOWIQOGRPI-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 128.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.97
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate (CID 174189431) is tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cnc(-c2ccc(Cl)c(C(F)(F)F)c2)nc1N1CCC(COC(N)=O)C1.

What is the InChIKey of tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate?

The InChIKey is MAROXOWIQOGRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N5O5/c1-23(2,3)38-22(35)30-7-9-36-18-11-31-19(15-4-5-17(25)16(10-15)24(26,27)28)32-20(18)33-8-6-14(12-33)13-37-21(29)34/h4-5,10-11,14H,6-9,12-13H2,1-3H3,(H2,29,34)(H,30,35).

What are the key properties of tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate?

tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate has a molecular weight of 559.97 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate is sourced from PubChem (CID 174189431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).