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

C29H29F6NO5S — CID 11520094

IUPACmethyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C29H29F6NO5S/c1-17(2)19-6-9-26(40-3)25(13-19)24-8-7-21(28(30,31)32)12-20(24)16-36(27(37)41-4)15-18-10-22(29(33,34)35)14-23(11-18)42(5,38)39/h6-14,17H,15-16H2,1-5H3
InChIKeyXDBORJNBPICTSU-UHFFFAOYSA-N
MW617.61 g/mol
LogP7.70
Rot. Bonds8

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

methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11520094) has the molecular formula C29H29F6NO5S and a molecular weight of 617.61 g/mol. Its IUPAC name is methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID11520094
Molecular FormulaC29H29F6NO5S
Molecular Weight617.61 g/mol
Exact Mass617.17
IUPAC Namemethyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C29H29F6NO5S/c1-17(2)19-6-9-26(40-3)25(13-19)24-8-7-21(28(30,31)32)12-20(24)16-36(27(37)41-4)15-18-10-22(29(33,34)35)14-23(11-18)42(5,38)39/h6-14,17H,15-16H2,1-5H3
InChIKeyXDBORJNBPICTSU-UHFFFAOYSA-N
XLogP7.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.61
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 11520094) is methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC.
What is the InChIKey of methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is XDBORJNBPICTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6NO5S/c1-17(2)19-6-9-26(40-3)25(13-19)24-8-7-21(28(30,31)32)12-20(24)16-36(27(37)41-4)15-18-10-22(29(33,34)35)14-23(11-18)42(5,38)39/h6-14,17H,15-16H2,1-5H3.
What are the key properties of methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 617.61 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11520094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).