tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate

C26H26ClF9N2O3 — CID 87160719

IUPACtert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2CO)cc1Cl
InChIInChI=1S/C26H26ClF9N2O3/c1-22(2,3)41-21(40)37-12-14-4-5-18(11-19(14)27)38-7-6-23(20(38)13-39,26(34,35)36)15-8-16(24(28,29)30)10-17(9-15)25(31,32)33/h4-5,8-11,20,39H,6-7,12-13H2,1-3H3,(H,37,40)
InChIKeyYREQBFZTOKZAEB-UHFFFAOYSA-N
MW620.94 g/mol
LogP7.47
Rot. Bonds5

About tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate

tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate (PubChem CID 87160719) has the molecular formula C26H26ClF9N2O3 and a molecular weight of 620.94 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate
PubChem CID87160719
Molecular FormulaC26H26ClF9N2O3
Molecular Weight620.94 g/mol
Exact Mass620.15
IUPAC Nametert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2CO)cc1Cl
InChIInChI=1S/C26H26ClF9N2O3/c1-22(2,3)41-21(40)37-12-14-4-5-18(11-19(14)27)38-7-6-23(20(38)13-39,26(34,35)36)15-8-16(24(28,29)30)10-17(9-15)25(31,32)33/h4-5,8-11,20,39H,6-7,12-13H2,1-3H3,(H,37,40)
InChIKeyYREQBFZTOKZAEB-UHFFFAOYSA-N
XLogP7.47
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.94
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate (CID 87160719) is tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2CO)cc1Cl.
What is the InChIKey of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
The InChIKey is YREQBFZTOKZAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF9N2O3/c1-22(2,3)41-21(40)37-12-14-4-5-18(11-19(14)27)38-7-6-23(20(38)13-39,26(34,35)36)15-8-16(24(28,29)30)10-17(9-15)25(31,32)33/h4-5,8-11,20,39H,6-7,12-13H2,1-3H3,(H,37,40).
What are the key properties of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate has a molecular weight of 620.94 g/mol, XLogP of 7.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate is sourced from PubChem (CID 87160719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).