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

C29H26F6N2O3 — CID 59343852

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-isocyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate
SMILES[C-]#[N+]c1ccc(-c2cc(C(C)C)ccc2OC)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1
InChIInChI=1S/C29H26F6N2O3/c1-17(2)19-6-9-26(39-4)25(13-19)24-8-7-23(36-3)12-20(24)16-37(27(38)40-5)15-18-10-21(28(30,31)32)14-22(11-18)29(33,34)35/h6-14,17H,15-16H2,1-2,4-5H3
InChIKeyJGSLEXSPFZWCTR-UHFFFAOYSA-N
MW564.53 g/mol
LogP8.84
Rot. Bonds7

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

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-isocyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate (PubChem CID 59343852) has the molecular formula C29H26F6N2O3 and a molecular weight of 564.53 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-isocyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-isocyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate
PubChem CID59343852
Molecular FormulaC29H26F6N2O3
Molecular Weight564.53 g/mol
Exact Mass564.18
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-isocyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate
SMILES[C-]#[N+]c1ccc(-c2cc(C(C)C)ccc2OC)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1
InChIInChI=1S/C29H26F6N2O3/c1-17(2)19-6-9-26(39-4)25(13-19)24-8-7-23(36-3)12-20(24)16-37(27(38)40-5)15-18-10-21(28(30,31)32)14-22(11-18)29(33,34)35/h6-14,17H,15-16H2,1-2,4-5H3
InChIKeyJGSLEXSPFZWCTR-UHFFFAOYSA-N
XLogP8.84
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Methyl [3,5-bis(trifluoromethyl)benzyl]{[2'-methoxy-5'-methyl-4-(trifluoromethyl)biphenyl-2-yl]methyl}carbamate
CID 11261706
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4'-fluoro-5'-isopropyl-2'-methoxy-4-nitrobiphenyl-2-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11527347
Methyl [3,5-bis(trifluoromethyl)benzyl][(4-iodo-5'-isopropyl-2'-methoxybiphenyl-2-yl)methyl]carbamate
CID 11527580
Methyl [3,5-bis(trifluoromethyl)benzyl][(5'-isopropyl-2'-methoxy-4-nitrobiphenyl-2-yl)methyl]carbamate
CID 11563293
Methyl [3,5-bis(trifluoromethyl)benzyl][(4-cyano-5'-isopropyl-2'-methoxybiphenyl-2-yl)methyl]carbamate
CID 11613843
(4S,5R)-3-[(4-amino-4'-fluoro-5'-isopropyl-2'-methoxybiphenyl-2-yl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 11614021
(3,5-Bis-trifluoromethyl-benzyl)-(5'-isopropyl-2'-methoxy-4-trifluoromethyl-biphenyl-2-ylmethyl)-carbamic acid methyl ester
CID 11614176
Methyl [3,5-bis(trifluoromethyl)benzyl]{[5'-ethyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}carbamate
CID 11699920
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11541751
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11700119
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate
CID 52945032
Methyl [(4-amino-5'-isopropyl-2'-methoxybiphenyl-2-yl)methyl][3,5-bis(trifluoromethyl)benzyl]carbamate
CID 11678430

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-isocyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-isocyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate (CID 59343852) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-isocyano-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-isocyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-isocyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate is [C-]#[N+]c1ccc(-c2cc(C(C)C)ccc2OC)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-isocyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate?
The InChIKey is JGSLEXSPFZWCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N2O3/c1-17(2)19-6-9-26(39-4)25(13-19)24-8-7-23(36-3)12-20(24)16-37(27(38)40-5)15-18-10-21(28(30,31)32)14-22(11-18)29(33,34)35/h6-14,17H,15-16H2,1-2,4-5H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-isocyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-isocyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate has a molecular weight of 564.53 g/mol, XLogP of 8.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-isocyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate is sourced from PubChem (CID 59343852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).