methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate

C29H29F6NO4 — CID 52945032

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(OC)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C29H29F6NO4/c1-17(2)19-6-9-26(39-4)25(13-19)24-8-7-23(38-3)12-20(24)16-36(27(37)40-5)15-18-10-21(28(30,31)32)14-22(11-18)29(33,34)35/h6-14,17H,15-16H2,1-5H3
InChIKeyQHSCDWMBCJIQKV-UHFFFAOYSA-N
MW569.54 g/mol
LogP8.30
Rot. Bonds8

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate (PubChem CID 52945032) has the molecular formula C29H29F6NO4 and a molecular weight of 569.54 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate
PubChem CID52945032
Molecular FormulaC29H29F6NO4
Molecular Weight569.54 g/mol
Exact Mass569.20
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(OC)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C29H29F6NO4/c1-17(2)19-6-9-26(39-4)25(13-19)24-8-7-23(38-3)12-20(24)16-36(27(37)40-5)15-18-10-21(28(30,31)32)14-22(11-18)29(33,34)35/h6-14,17H,15-16H2,1-5H3
InChIKeyQHSCDWMBCJIQKV-UHFFFAOYSA-N
XLogP8.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.54
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate (CID 52945032) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(OC)ccc1-c1cc(C(C)C)ccc1OC.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate?
The InChIKey is QHSCDWMBCJIQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6NO4/c1-17(2)19-6-9-26(39-4)25(13-19)24-8-7-23(38-3)12-20(24)16-36(27(37)40-5)15-18-10-21(28(30,31)32)14-22(11-18)29(33,34)35/h6-14,17H,15-16H2,1-5H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate has a molecular weight of 569.54 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate is sourced from PubChem (CID 52945032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).