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

C29H26F6N2O3 — CID 11613843

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-cyano-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(C#N)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C29H26F6N2O3/c1-17(2)20-6-8-26(39-3)25(12-20)24-7-5-18(14-36)9-21(24)16-37(27(38)40-4)15-19-10-22(28(30,31)32)13-23(11-19)29(33,34)35/h5-13,17H,15-16H2,1-4H3
InChIKeyGAHHWDHNPJYTSC-UHFFFAOYSA-N
MW564.53 g/mol
LogP8.16
Rot. Bonds7

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

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-cyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate (PubChem CID 11613843) 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-cyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-cyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate
PubChem CID11613843
Molecular FormulaC29H26F6N2O3
Molecular Weight564.53 g/mol
Exact Mass564.18
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-cyano-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(C#N)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C29H26F6N2O3/c1-17(2)20-6-8-26(39-3)25(12-20)24-7-5-18(14-36)9-21(24)16-37(27(38)40-4)15-19-10-22(28(30,31)32)13-23(11-19)29(33,34)35/h5-13,17H,15-16H2,1-4H3
InChIKeyGAHHWDHNPJYTSC-UHFFFAOYSA-N
XLogP8.16
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11699642
methyl N-[[3-iodo-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 86615395
methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 11635228
methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11520094
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 11678756
[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide
CID 86626887
methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 67950918
methyl N-[[3-amino-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 122468862
[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-methylcarbamic acid
CID 68873856
5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid
CID 70646370
[3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87540857
methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
CID 59343867

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-cyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-cyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate (CID 11613843) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-cyano-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-cyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-cyano-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(C#N)ccc1-c1cc(C(C)C)ccc1OC.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-cyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate?
The InChIKey is GAHHWDHNPJYTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N2O3/c1-17(2)20-6-8-26(39-3)25(12-20)24-7-5-18(14-36)9-21(24)16-37(27(38)40-4)15-19-10-22(28(30,31)32)13-23(11-19)29(33,34)35/h5-13,17H,15-16H2,1-4H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-cyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-cyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate has a molecular weight of 564.53 g/mol, XLogP of 8.16, 7 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-cyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11613843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).