tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate

C24H29ClF3N3O4 — CID 88959050

About tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate

tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate (PubChem CID 88959050) has the molecular formula C24H29ClF3N3O4 and a molecular weight of 515.96 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate
• PubChem CID: 88959050
• Molecular Formula: C24H29ClF3N3O4
• Molecular Weight: 515.96 g/mol
• Exact Mass: 515.18
• IUPAC Name: tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate
• SMILES: [H]/N=C(/c1ccc(OCCN(C[C@H](O)c2ccc(Cl)c(N)c2)C(=O)OC(C)(C)C)cc1C)C(F)(F)F
• InChI: InChI=1S/C24H29ClF3N3O4/c1-14-11-16(6-7-17(14)21(30)24(26,27)28)34-10-9-31(22(33)35-23(2,3)4)13-20(32)15-5-8-18(25)19(29)12-15/h5-8,11-12,20,30,32H,9-10,13,29H2,1-4H3/b30-21-/t20-/m0/s1
• InChIKey: XONQDURTOSPOQY-FICJDRBXSA-N
• XLogP: 5.51
• TPSA: 108.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.96
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate (CID 88959050) is tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate is [H]/N=C(/c1ccc(OCCN(C[C@H](O)c2ccc(Cl)c(N)c2)C(=O)OC(C)(C)C)cc1C)C(F)(F)F.

What is the InChIKey of tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate?

The InChIKey is XONQDURTOSPOQY-FICJDRBXSA-N. The full InChI is InChI=1S/C24H29ClF3N3O4/c1-14-11-16(6-7-17(14)21(30)24(26,27)28)34-10-9-31(22(33)35-23(2,3)4)13-20(32)15-5-8-18(25)19(29)12-15/h5-8,11-12,20,30,32H,9-10,13,29H2,1-4H3/b30-21-/t20-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate?

tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate has a molecular weight of 515.96 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate is sourced from PubChem (CID 88959050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).