(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C17H18BrF3N2O3 — CID 155344394

IUPAC(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CCC([C@H]2CC(Br)=NO2)CC1
InChIInChI=1S/C17H18BrF3N2O3/c18-14-9-13(26-22-14)10-5-7-23(8-6-10)15(16(24)25)11-1-3-12(4-2-11)17(19,20)21/h1-4,10,13,15H,5-9H2,(H,24,25)/t13-,15+/m1/s1
InChIKeyWDLRMLQRSSJWSF-HIFRSBDPSA-N
MW435.24 g/mol
LogP4.04
Rot. Bonds4

About (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 155344394) has the molecular formula C17H18BrF3N2O3 and a molecular weight of 435.24 g/mol. Its IUPAC name is (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID155344394
Molecular FormulaC17H18BrF3N2O3
Molecular Weight435.24 g/mol
Exact Mass434.05
IUPAC Name(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CCC([C@H]2CC(Br)=NO2)CC1
InChIInChI=1S/C17H18BrF3N2O3/c18-14-9-13(26-22-14)10-5-7-23(8-6-10)15(16(24)25)11-1-3-12(4-2-11)17(19,20)21/h1-4,10,13,15H,5-9H2,(H,24,25)/t13-,15+/m1/s1
InChIKeyWDLRMLQRSSJWSF-HIFRSBDPSA-N
XLogP4.04
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.24
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155344217
2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155353605
2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 166177668
2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 166177670
2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 155344324
(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155344414
(2R)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 155344518
methyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
CID 155344527
(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol
CID 155353420
(2R)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol
CID 155353423
(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155353427
(2R)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155353433

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 155344394) is (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CCC([C@H]2CC(Br)=NO2)CC1.
What is the InChIKey of (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is WDLRMLQRSSJWSF-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H18BrF3N2O3/c18-14-9-13(26-22-14)10-5-7-23(8-6-10)15(16(24)25)11-1-3-12(4-2-11)17(19,20)21/h1-4,10,13,15H,5-9H2,(H,24,25)/t13-,15+/m1/s1.
What are the key properties of (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 435.24 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 155344394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).