tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate

C30H31F6NO3 — CID 18986176

IUPACtert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31F6NO3/c1-28(2,3)40-27(38)37(4)25(26(21-11-7-5-8-12-21)22-13-9-6-10-14-22)19-39-18-20-15-23(29(31,32)33)17-24(16-20)30(34,35)36/h5-17,25-26H,18-19H2,1-4H3
InChIKeyRUTYQYVZAVHSQJ-UHFFFAOYSA-N
MW567.57 g/mol
LogP8.31
Rot. Bonds8

About tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate

tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate (PubChem CID 18986176) has the molecular formula C30H31F6NO3 and a molecular weight of 567.57 g/mol. Its IUPAC name is tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate
PubChem CID18986176
Molecular FormulaC30H31F6NO3
Molecular Weight567.57 g/mol
Exact Mass567.22
IUPAC Nametert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31F6NO3/c1-28(2,3)40-27(38)37(4)25(26(21-11-7-5-8-12-21)22-13-9-6-10-14-22)19-39-18-20-15-23(29(31,32)33)17-24(16-20)30(34,35)36/h5-17,25-26H,18-19H2,1-4H3
InChIKeyRUTYQYVZAVHSQJ-UHFFFAOYSA-N
XLogP8.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate (CID 18986176) is tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate?
The InChIKey is RUTYQYVZAVHSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6NO3/c1-28(2,3)40-27(38)37(4)25(26(21-11-7-5-8-12-21)22-13-9-6-10-14-22)19-39-18-20-15-23(29(31,32)33)17-24(16-20)30(34,35)36/h5-17,25-26H,18-19H2,1-4H3.
What are the key properties of tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate?
tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate has a molecular weight of 567.57 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 18986176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).