(2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide

C18H17F3N4O3 — CID 92751506

IUPAC(2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C(=O)Nc1cccc(C(F)(F)F)c1)n1c(C)nc2onc(C)c2c1=O
InChIInChI=1S/C18H17F3N4O3/c1-4-13(15(26)23-12-7-5-6-11(8-12)18(19,20)21)25-10(3)22-16-14(17(25)27)9(2)24-28-16/h5-8,13H,4H2,1-3H3,(H,23,26)
InChIKeyRQSKTIRZAXTELU-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.61
Rot. Bonds4

About (2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide

(2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 92751506) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is (2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID92751506
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name(2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C(=O)Nc1cccc(C(F)(F)F)c1)n1c(C)nc2onc(C)c2c1=O
InChIInChI=1S/C18H17F3N4O3/c1-4-13(15(26)23-12-7-5-6-11(8-12)18(19,20)21)25-10(3)22-16-14(17(25)27)9(2)24-28-16/h5-8,13H,4H2,1-3H3,(H,23,26)
InChIKeyRQSKTIRZAXTELU-UHFFFAOYSA-N
XLogP3.61
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)butanamide
CID 92712359
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 53056528
2-(4,8-dimethyl-2-oxoquinolin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 46301245
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146088445
2-[(5-methyl-1,2-oxazol-3-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 109009780
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 978129
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 167244697
4-N-(5-methyl-1,2-oxazol-3-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109050141
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 62853406
(2R)-2-morpholin-4-yl-N-[1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrazol-4-yl]butanamide
CID 92632105
(2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 95067131

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide (CID 92751506) is (2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide is CCC(C(=O)Nc1cccc(C(F)(F)F)c1)n1c(C)nc2onc(C)c2c1=O.
What is the InChIKey of (2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is RQSKTIRZAXTELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-4-13(15(26)23-12-7-5-6-11(8-12)18(19,20)21)25-10(3)22-16-14(17(25)27)9(2)24-28-16/h5-8,13H,4H2,1-3H3,(H,23,26).
What are the key properties of (2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
(2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 394.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 92751506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).