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

C29H30F6N2O5S — CID 11614312

IUPACmethyl N-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(NS(C)(=O)=O)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C29H30F6N2O5S/c1-17(2)19-6-9-26(41-3)25(13-19)24-8-7-21(28(30,31)32)12-20(24)16-37(27(38)42-4)15-18-10-22(29(33,34)35)14-23(11-18)36-43(5,39)40/h6-14,17,36H,15-16H2,1-5H3
InChIKeyNHDGGTJXXOAYKR-UHFFFAOYSA-N
MW632.62 g/mol
LogP7.66
Rot. Bonds9

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

methyl N-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11614312) has the molecular formula C29H30F6N2O5S and a molecular weight of 632.62 g/mol. Its IUPAC name is methyl N-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID11614312
Molecular FormulaC29H30F6N2O5S
Molecular Weight632.62 g/mol
Exact Mass632.18
IUPAC Namemethyl N-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(NS(C)(=O)=O)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C29H30F6N2O5S/c1-17(2)19-6-9-26(41-3)25(13-19)24-8-7-21(28(30,31)32)12-20(24)16-37(27(38)42-4)15-18-10-22(29(33,34)35)14-23(11-18)36-43(5,39)40/h6-14,17,36H,15-16H2,1-5H3
InChIKeyNHDGGTJXXOAYKR-UHFFFAOYSA-N
XLogP7.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.62
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 58873506
Methyl [3,5-bis(trifluoromethyl)benzyl][(5'-isopropyl-2'-methoxy-4-nitrobiphenyl-2-yl)methyl]carbamate
CID 11563293
(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
Methyl [(4-amino-5'-isopropyl-2'-methoxybiphenyl-2-yl)methyl][3,5-bis(trifluoromethyl)benzyl]carbamate
CID 11678430
methyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11527131
Methyl {[5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}[3-nitro-5-(trifluoromethyl)benzyl]carbamate
CID 11534401
(4S,5R)-3-{[5'-amino-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 11592394
N-[3,5-bis(trifluoromethyl)benzyl]-N-{[5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}methanesulfonamide
CID 11628764
Methyl[3-amino-5-(trifluoromethyl)benzyl]{[5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}carbamate
CID 11699642
3-[[2-(5-Amino-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazolidin-2-one
CID 56948599
(4S)-3-[[5-amino-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 59287349
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-isocyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate
CID 59343852

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 11614312) is methyl N-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cc(NS(C)(=O)=O)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC.
What is the InChIKey of methyl N-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is NHDGGTJXXOAYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N2O5S/c1-17(2)19-6-9-26(41-3)25(13-19)24-8-7-21(28(30,31)32)12-20(24)16-37(27(38)42-4)15-18-10-22(29(33,34)35)14-23(11-18)36-43(5,39)40/h6-14,17,36H,15-16H2,1-5H3.
What are the key properties of methyl N-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 632.62 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11614312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).