methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate

C28H19F9N2O2 — CID 11664295

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cccc2cnccc12
InChIInChI=1S/C28H19F9N2O2/c1-41-25(40)39(14-16-9-20(27(32,33)34)12-21(10-16)28(35,36)37)15-18-11-19(26(29,30)31)5-6-22(18)24-4-2-3-17-13-38-8-7-23(17)24/h2-13H,14-15H2,1H3
InChIKeyRPDNJASLPRARBN-UHFFFAOYSA-N
MW586.45 g/mol
LogP8.73
Rot. Bonds5

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11664295) has the molecular formula C28H19F9N2O2 and a molecular weight of 586.45 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID11664295
Molecular FormulaC28H19F9N2O2
Molecular Weight586.45 g/mol
Exact Mass586.13
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cccc2cnccc12
InChIInChI=1S/C28H19F9N2O2/c1-41-25(40)39(14-16-9-20(27(32,33)34)12-21(10-16)28(35,36)37)15-18-11-19(26(29,30)31)5-6-22(18)24-4-2-3-17-13-38-8-7-23(17)24/h2-13H,14-15H2,1H3
InChIKeyRPDNJASLPRARBN-UHFFFAOYSA-N
XLogP8.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.45
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate with MolForge

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Related Compounds

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11505058
methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
CID 59343867
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 143233268
methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 11635228
4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid
CID 16730184
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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 87265030
2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072219
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
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-cyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate
CID 11613843

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 11664295) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cccc2cnccc12.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is RPDNJASLPRARBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F9N2O2/c1-41-25(40)39(14-16-9-20(27(32,33)34)12-21(10-16)28(35,36)37)15-18-11-19(26(29,30)31)5-6-22(18)24-4-2-3-17-13-38-8-7-23(17)24/h2-13H,14-15H2,1H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 586.45 g/mol, XLogP of 8.73, 5 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-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11664295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).