N-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid

C46H42F6N2O5 — CID 158180970

IUPACN-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid
SMILESCN(CC(O)c1ccccc1)C(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1.CNCC(O)c1ccccc1.O=C(O)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H20F3NO2.C14H9F3O2.C9H13NO/c1-27(15-21(28)17-7-3-2-4-8-17)22(29)18-13-11-16(12-14-18)19-9-5-6-10-20(19)23(24,25)26;15-14(16,17)12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(18)19;1-10-7-9(11)8-5-3-2-4-6-8/h2-14,21,28H,15H2,1H3;1-8H,(H,18,19);2-6,9-11H,7H2,1H3
InChIKeyFYOXWTYJWMLWEC-UHFFFAOYSA-N
MW816.84 g/mol
LogP10.19
Rot. Bonds10

About N-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid

N-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 158180970) has the molecular formula C46H42F6N2O5 and a molecular weight of 816.84 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound NameN-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid
PubChem CID158180970
Molecular FormulaC46H42F6N2O5
Molecular Weight816.84 g/mol
Exact Mass816.30
IUPAC NameN-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid
SMILESCN(CC(O)c1ccccc1)C(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1.CNCC(O)c1ccccc1.O=C(O)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H20F3NO2.C14H9F3O2.C9H13NO/c1-27(15-21(28)17-7-3-2-4-8-17)22(29)18-13-11-16(12-14-18)19-9-5-6-10-20(19)23(24,25)26;15-14(16,17)12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(18)19;1-10-7-9(11)8-5-3-2-4-6-8/h2-14,21,28H,15H2,1H3;1-8H,(H,18,19);2-6,9-11H,7H2,1H3
InChIKeyFYOXWTYJWMLWEC-UHFFFAOYSA-N
XLogP10.19
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.84
LogP ≤ 510.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10186010
4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 127040870
3-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 127040871
N-[2-[[(1R,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10164641
2,6-difluoro-N-[2-hydroxy-2-(2-naphthyl)ethyl]benzenecarboxamide
CID 3544778
US8609678, 4-(bis(4-fluoro-2-methylphenyl)(hydroxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide [138]
CID 87356182
Benzoic acid, 2-[[[2-[(2-hydroxy-2-phenylethyl)(phenylmethyl)amino]-2-oxo-1-(phenylmethyl)ethyl]amino]carbonyl]-
CID 71453556
N-[2-hydroxy-2-(naphthalen-1-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 56764121
Methyl 4-({2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}carbamoyl)benzoate
CID 56765446
4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methyl-pentanoyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid
CID 507720
4-[(E)-[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid
CID 57563352
N-[(1R,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 135065542

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of N-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid (CID 158180970) is N-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for N-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for N-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid is CN(CC(O)c1ccccc1)C(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1.CNCC(O)c1ccccc1.O=C(O)c1ccc(-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of N-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is FYOXWTYJWMLWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO2.C14H9F3O2.C9H13NO/c1-27(15-21(28)17-7-3-2-4-8-17)22(29)18-13-11-16(12-14-18)19-9-5-6-10-20(19)23(24,25)26;15-14(16,17)12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(18)19;1-10-7-9(11)8-5-3-2-4-6-8/h2-14,21,28H,15H2,1H3;1-8H,(H,18,19);2-6,9-11H,7H2,1H3.
What are the key properties of N-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid?
N-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 816.84 g/mol, XLogP of 10.19, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-phenylethyl)-N-methyl-4-[2-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1-phenylethanol;4-[2-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 158180970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).