tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate

C22H22Cl2F6N2O3 — CID 125497615

About tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 125497615) has the molecular formula C22H22Cl2F6N2O3 and a molecular weight of 547.32 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate
• PubChem CID: 125497615
• Molecular Formula: C22H22Cl2F6N2O3
• Molecular Weight: 547.32 g/mol
• Exact Mass: 546.09
• IUPAC Name: tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(NC[C@](O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C22H22Cl2F6N2O3/c1-19(2,3)35-18(33)31-10-12-4-5-16(9-17(12)21(25,26)27)32-11-20(34,22(28,29)30)13-6-14(23)8-15(24)7-13/h4-9,32,34H,10-11H2,1-3H3,(H,31,33)/t20-/m0/s1
• InChIKey: OOTDUDZSVPRLRZ-FQEVSTJZSA-N
• XLogP: 6.90
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.32
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate (CID 125497615) is tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(NC[C@](O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate?

The InChIKey is OOTDUDZSVPRLRZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22Cl2F6N2O3/c1-19(2,3)35-18(33)31-10-12-4-5-16(9-17(12)21(25,26)27)32-11-20(34,22(28,29)30)13-6-14(23)8-15(24)7-13/h4-9,32,34H,10-11H2,1-3H3,(H,31,33)/t20-/m0/s1.

What are the key properties of tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate?

tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 547.32 g/mol, XLogP of 6.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 125497615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).