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

C17H19BrF3N3O2 — CID 155344414

IUPAC(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESNC(=O)[C@H](c1ccc(C(F)(F)F)cc1)N1CCC([C@H]2CC(Br)=NO2)CC1
InChIInChI=1S/C17H19BrF3N3O2/c18-14-9-13(26-23-14)10-5-7-24(8-6-10)15(16(22)25)11-1-3-12(4-2-11)17(19,20)21/h1-4,10,13,15H,5-9H2,(H2,22,25)/t13-,15+/m1/s1
InChIKeyLWRWFONVVNUYKN-HIFRSBDPSA-N
MW434.26 g/mol
LogP3.44
Rot. Bonds4

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

(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 155344414) has the molecular formula C17H19BrF3N3O2 and a molecular weight of 434.26 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]acetamide.

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]acetamide
PubChem CID155344414
Molecular FormulaC17H19BrF3N3O2
Molecular Weight434.26 g/mol
Exact Mass433.06
IUPAC Name(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESNC(=O)[C@H](c1ccc(C(F)(F)F)cc1)N1CCC([C@H]2CC(Br)=NO2)CC1
InChIInChI=1S/C17H19BrF3N3O2/c18-14-9-13(26-23-14)10-5-7-24(8-6-10)15(16(22)25)11-1-3-12(4-2-11)17(19,20)21/h1-4,10,13,15H,5-9H2,(H2,22,25)/t13-,15+/m1/s1
InChIKeyLWRWFONVVNUYKN-HIFRSBDPSA-N
XLogP3.44
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 53.44
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-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155344374
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-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 166177669
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-[[1-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 89014124
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]acetic acid
CID 155344394
(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155344474
(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

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]acetamide?
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]acetamide (CID 155344414) is (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
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]acetamide?
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]acetamide is NC(=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]acetamide?
The InChIKey is LWRWFONVVNUYKN-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H19BrF3N3O2/c18-14-9-13(26-23-14)10-5-7-24(8-6-10)15(16(22)25)11-1-3-12(4-2-11)17(19,20)21/h1-4,10,13,15H,5-9H2,(H2,22,25)/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]acetamide?
(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 434.26 g/mol, XLogP of 3.44, 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]acetamide is sourced from PubChem (CID 155344414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).