N-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide

C23H27F3N2O4 — CID 70261926

IUPACN-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)NC(=O)N(C(C)C)C(C)C)cc1OCc1ccccc1
InChIInChI=1S/C23H27F3N2O4/c1-14(2)28(15(3)4)22(30)27-21(29)17-11-20(32-13-16-9-7-6-8-10-16)19(31-5)12-18(17)23(24,25)26/h6-12,14-15H,13H2,1-5H3,(H,27,29,30)
InChIKeyBTAKJIQSHDUEEX-UHFFFAOYSA-N
MW452.47 g/mol
LogP5.26
Rot. Bonds7

About N-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide

N-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide (PubChem CID 70261926) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide
PubChem CID70261926
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC NameN-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)NC(=O)N(C(C)C)C(C)C)cc1OCc1ccccc1
InChIInChI=1S/C23H27F3N2O4/c1-14(2)28(15(3)4)22(30)27-21(29)17-11-20(32-13-16-9-7-6-8-10-16)19(31-5)12-18(17)23(24,25)26/h6-12,14-15H,13H2,1-5H3,(H,27,29,30)
InChIKeyBTAKJIQSHDUEEX-UHFFFAOYSA-N
XLogP5.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-(3-methoxypropylcarbamoyl)-5-phenylmethoxy-2-(trifluoromethyl)benzamide
CID 143825452
2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 158418562
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
CID 91863757
1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
5-methoxy-4-(3-methoxypropoxy)-2-phenylmethoxybenzoyl chloride
CID 146330375
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245
5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile
CID 91864212
methyl 2-(cyclohexanecarbonyl)-5-methoxy-4-phenylmethoxybenzoate
CID 142496966
N-[(1R)-1-(furan-2-yl)ethyl]-3-methoxy-4-phenylmethoxybenzamide
CID 9481817
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
1-(cyclopropylmethyl)-3-[1-[4-ethyl-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethenyl]urea
CID 143825374

Frequently Asked Questions

What is the IUPAC name of N-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide (CID 70261926) is N-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)c(C(=O)NC(=O)N(C(C)C)C(C)C)cc1OCc1ccccc1.
What is the InChIKey of N-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide?
The InChIKey is BTAKJIQSHDUEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-14(2)28(15(3)4)22(30)27-21(29)17-11-20(32-13-16-9-7-6-8-10-16)19(31-5)12-18(17)23(24,25)26/h6-12,14-15H,13H2,1-5H3,(H,27,29,30).
What are the key properties of N-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide?
N-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide has a molecular weight of 452.47 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 70261926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).