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

C29H26F9NO2 — CID 11678756

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)=O
InChIInChI=1S/C29H26F9NO2/c1-16(2)19-5-8-26(41-4)25(12-19)24-7-6-21(27(30,31)32)11-20(24)15-39(17(3)40)14-18-9-22(28(33,34)35)13-23(10-18)29(36,37)38/h5-13,16H,14-15H2,1-4H3
InChIKeySLRUUDUAKQXMMV-UHFFFAOYSA-N
MW591.51 g/mol
LogP9.09
Rot. Bonds7

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 11678756) has the molecular formula C29H26F9NO2 and a molecular weight of 591.51 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]acetamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID11678756
Molecular FormulaC29H26F9NO2
Molecular Weight591.51 g/mol
Exact Mass591.18
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)=O
InChIInChI=1S/C29H26F9NO2/c1-16(2)19-5-8-26(41-4)25(12-19)24-7-6-21(27(30,31)32)11-20(24)15-39(17(3)40)14-18-9-22(28(33,34)35)13-23(10-18)29(36,37)38/h5-13,16H,14-15H2,1-4H3
InChIKeySLRUUDUAKQXMMV-UHFFFAOYSA-N
XLogP9.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.51
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide
CID 86626887
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-cyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate
CID 11613843
[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-methylcarbamic acid
CID 68873856
methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 67950918
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924865
[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate
CID 150996370
[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol
CID 162581310
[3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87540857

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]acetamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide (CID 11678756) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide.
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]acetamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)=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]acetamide?
The InChIKey is SLRUUDUAKQXMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F9NO2/c1-16(2)19-5-8-26(41-4)25(12-19)24-7-6-21(27(30,31)32)11-20(24)15-39(17(3)40)14-18-9-22(28(33,34)35)13-23(10-18)29(36,37)38/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]acetamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 591.51 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 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]acetamide is sourced from PubChem (CID 11678756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).