N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

C24H19F3N2O3 — CID 42384410

IUPACN-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
SMILESCN(C[C@@H](O)c1ccccc1)C(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C24H19F3N2O3/c1-29(14-20(30)15-5-3-2-4-6-15)23(31)17-9-12-21-19(13-17)28-22(32-21)16-7-10-18(11-8-16)24(25,26)27/h2-13,20,30H,14H2,1H3/t20-/m1/s1
InChIKeyXDQBYEPOWRWBQB-HXUWFJFHSA-N
MW440.42 g/mol
LogP5.32
Rot. Bonds5

About N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 42384410) has the molecular formula C24H19F3N2O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
PubChem CID42384410
Molecular FormulaC24H19F3N2O3
Molecular Weight440.42 g/mol
Exact Mass440.13
IUPAC NameN-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
SMILESCN(C[C@@H](O)c1ccccc1)C(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C24H19F3N2O3/c1-29(14-20(30)15-5-3-2-4-6-15)23(31)17-9-12-21-19(13-17)28-22(32-21)16-7-10-18(11-8-16)24(25,26)27/h2-13,20,30H,14H2,1H3/t20-/m1/s1
InChIKeyXDQBYEPOWRWBQB-HXUWFJFHSA-N
XLogP5.32
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 26405398
N-ethyl-N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 25310917
N-[(1-ethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 25297143
2-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-1-phenylethanol
CID 45235261
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
CID 91676571
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
(2-phenyl-[1,3]oxazolo[4,5-b]pyridin-5-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 19990481
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methanamine
CID 82357703
2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540648
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methyl-4-phenylbenzamide
CID 110291119
2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11688381

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide (CID 42384410) is N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide is CN(C[C@@H](O)c1ccccc1)C(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is XDQBYEPOWRWBQB-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H19F3N2O3/c1-29(14-20(30)15-5-3-2-4-6-15)23(31)17-9-12-21-19(13-17)28-22(32-21)16-7-10-18(11-8-16)24(25,26)27/h2-13,20,30H,14H2,1H3/t20-/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide?
N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 440.42 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 42384410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).