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

C28H26F9NO3S — CID 11628764

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]methanesulfonamide
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C28H26F9NO3S/c1-16(2)18-5-8-25(41-3)24(12-18)23-7-6-20(26(29,30)31)11-19(23)15-38(42(4,39)40)14-17-9-21(27(32,33)34)13-22(10-17)28(35,36)37/h5-13,16H,14-15H2,1-4H3
InChIKeyQWWFIVVJZVQNEP-UHFFFAOYSA-N
MW627.57 g/mol
LogP8.50
Rot. Bonds8

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]methanesulfonamide (PubChem CID 11628764) has the molecular formula C28H26F9NO3S and a molecular weight of 627.57 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]methanesulfonamide
PubChem CID11628764
Molecular FormulaC28H26F9NO3S
Molecular Weight627.57 g/mol
Exact Mass627.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]methanesulfonamide
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C28H26F9NO3S/c1-16(2)18-5-8-25(41-3)24(12-18)23-7-6-20(26(29,30)31)11-19(23)15-38(42(4,39)40)14-17-9-21(27(32,33)34)13-22(10-17)28(35,36)37/h5-13,16H,14-15H2,1-4H3
InChIKeyQWWFIVVJZVQNEP-UHFFFAOYSA-N
XLogP8.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.57
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Fluorophenyl)-1-(4-methoxy-2,5-dimethylbenzyl)-1,2,3,6-tetrahydropyridine
CID 782013
(R)-N-((6-methoxy-4''-(trifluoromethyl)biphenyl-3-yl)methyl)-1-(3-methoxyphenyl)ethanamine
CID 10341785
(R)-1-(3-fluorophenyl)-N-((6-methoxy-4''-(trifluoromethyl)biphenyl-3-yl)methyl)ethanamine
CID 10408861
N-((6-methoxy-4''-(trifluoromethyl)biphenyl-3-yl)methyl)-1-m-tolylethanamine
CID 10453544
Methyl [3,5-bis(trifluoromethyl)benzyl]{[2'-methoxy-5'-methyl-4-(trifluoromethyl)biphenyl-2-yl]methyl}carbamate
CID 11261706
Methyl [3,5-bis(trifluoromethyl)benzyl][(4-iodo-5'-isopropyl-2'-methoxybiphenyl-2-yl)methyl]carbamate
CID 11527580
(R)-N-((6-methoxy-4''-(trifluoromethyl)biphenyl-3-yl)methyl)-1-phenylethanamine
CID 11545487
Methyl [3,5-bis(trifluoromethyl)benzyl][(4-cyano-5'-isopropyl-2'-methoxybiphenyl-2-yl)methyl]carbamate
CID 11613843
(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
[2-(2-Methanesulfonyl-2,3-dihydro-1H-isoindol-5-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10502671
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11541751

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]methanesulfonamide (CID 11628764) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]methanesulfonamide is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The InChIKey is QWWFIVVJZVQNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F9NO3S/c1-16(2)18-5-8-25(41-3)24(12-18)23-7-6-20(26(29,30)31)11-19(23)15-38(42(4,39)40)14-17-9-21(27(32,33)34)13-22(10-17)28(35,36)37/h5-13,16H,14-15H2,1-4H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]methanesulfonamide has a molecular weight of 627.57 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 11628764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).