methyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate

C26H24F3NO4 — CID 20596090

IUPACmethyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate
SMILESCOC(=O)NC(CCC(=O)c1ccccc1C)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H24F3NO4/c1-17-5-3-4-6-22(17)24(31)16-15-23(30-25(32)33-2)20-9-7-18(8-10-20)19-11-13-21(14-12-19)34-26(27,28)29/h3-14,23H,15-16H2,1-2H3,(H,30,32)
InChIKeyYCZLUKFUQNHYHN-UHFFFAOYSA-N
MW471.48 g/mol
LogP6.62
Rot. Bonds8

About methyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate

methyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate (PubChem CID 20596090) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is methyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate
PubChem CID20596090
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Namemethyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate
SMILESCOC(=O)NC(CCC(=O)c1ccccc1C)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H24F3NO4/c1-17-5-3-4-6-22(17)24(31)16-15-23(30-25(32)33-2)20-9-7-18(8-10-20)19-11-13-21(14-12-19)34-26(27,28)29/h3-14,23H,15-16H2,1-2H3,(H,30,32)
InChIKeyYCZLUKFUQNHYHN-UHFFFAOYSA-N
XLogP6.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-hydroxy-1-[4-(trifluoromethoxy)phenyl]propyl]acetamide
CID 144950554
methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate
CID 11179045
2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 33311555
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
2-iodo-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 46483070
5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoic acid
CID 59983755
N-[(1S)-1-(4-methoxyphenyl)propyl]-2-methylbenzamide
CID 28979661
methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 120560793
3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189878
tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate
CID 175686655
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate?
The IUPAC name of methyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate (CID 20596090) is methyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate.
What is the SMILES notation for methyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate?
The canonical SMILES for methyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate is COC(=O)NC(CCC(=O)c1ccccc1C)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate?
The InChIKey is YCZLUKFUQNHYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4/c1-17-5-3-4-6-22(17)24(31)16-15-23(30-25(32)33-2)20-9-7-18(8-10-20)19-11-13-21(14-12-19)34-26(27,28)29/h3-14,23H,15-16H2,1-2H3,(H,30,32).
What are the key properties of methyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate?
methyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate has a molecular weight of 471.48 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(2-methylphenyl)-4-oxo-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]carbamate is sourced from PubChem (CID 20596090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).