2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide

C29H20F3N5O4 — CID 53496341

IUPAC2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILESO=C(NCc1cc2ccccc2[nH]1)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C29H20F3N5O4/c30-29(31,32)22-23(16-6-2-1-3-7-16)36-40-25(22)28-35-26(37-41-28)18-12-10-17(11-13-18)24(38)27(39)33-15-20-14-19-8-4-5-9-21(19)34-20/h1-14,24,34,38H,15H2,(H,33,39)
InChIKeyRJYZXTAZYVXRRZ-UHFFFAOYSA-N
MW559.50 g/mol
LogP5.91
Rot. Bonds7

About 2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide

2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (PubChem CID 53496341) has the molecular formula C29H20F3N5O4 and a molecular weight of 559.50 g/mol. Its IUPAC name is 2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
PubChem CID53496341
Molecular FormulaC29H20F3N5O4
Molecular Weight559.50 g/mol
Exact Mass559.15
IUPAC Name2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILESO=C(NCc1cc2ccccc2[nH]1)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C29H20F3N5O4/c30-29(31,32)22-23(16-6-2-1-3-7-16)36-40-25(22)28-35-26(37-41-28)18-12-10-17(11-13-18)24(38)27(39)33-15-20-14-19-8-4-5-9-21(19)34-20/h1-14,24,34,38H,15H2,(H,33,39)
InChIKeyRJYZXTAZYVXRRZ-UHFFFAOYSA-N
XLogP5.91
TPSA130.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamido)-N,N-dimethylpropanamide
CID 53496094
2-hydroxy-N-(2-hydroxyethyl)-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamide
CID 53496459
3-(2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamido)-N-(2-hydroxy-2-methylpropyl)propanamide
CID 53496599
(R/S)-tert-butyl 2-(2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamido)ethylcarbamate
CID 53495534
(R/S)-2-hydroxy-N-(2-hydroxyethyl)-2-(4-(5-(5-phenyl-4-(trifluoromethyl)isoxazol-3-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamide
CID 53495805
(R/S)-N-ethyl-2-hydroxy-2-(4-(5-(5-phenyl-4-(trifluoromethyl)isoxazol-3-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamide
CID 53495941
(R/S)-2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 53496344
3-(2-Hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamido)propanoic acid
CID 53496460
(R/S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamide
CID 53496464
2-hydroxy-N-((5-methyl-1,3,4-oxadiazol-2-yl)methyl)-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamide
CID 53496603
(R/S)-2-hydroxy-N-(3-(3-hydroxyazetidin-1-yl)-3-oxopropyl)-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamide
CID 53496604
2-hydroxy-N-(1H-imidazol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53496859

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The IUPAC name of 2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (CID 53496341) is 2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.
What is the SMILES notation for 2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The canonical SMILES for 2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is O=C(NCc1cc2ccccc2[nH]1)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1.
What is the InChIKey of 2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The InChIKey is RJYZXTAZYVXRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N5O4/c30-29(31,32)22-23(16-6-2-1-3-7-16)36-40-25(22)28-35-26(37-41-28)18-12-10-17(11-13-18)24(38)27(39)33-15-20-14-19-8-4-5-9-21(19)34-20/h1-14,24,34,38H,15H2,(H,33,39).
What are the key properties of 2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide has a molecular weight of 559.50 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(1H-indol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 53496341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).