(3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one

C24H22F3N5O3 — CID 147217872

IUPAC(3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
SMILESC[C@H](CC(=O)c1cc(N2CCOCC2)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1
InChIInChI=1S/C24H22F3N5O3/c1-14(8-21(33)19-12-23(29-13-28-19)32-4-6-34-7-5-32)18-11-22(35-31-18)20-10-15-9-16(24(25,26)27)2-3-17(15)30-20/h2-3,9,11-14H,4-8,10H2,1H3/t14-/m1/s1
InChIKeyCGLZDGWQURFIDC-CQSZACIVSA-N
MW485.47 g/mol
LogP4.37
Rot. Bonds6

About (3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one

(3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one (PubChem CID 147217872) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is (3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
PubChem CID147217872
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name(3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
SMILESC[C@H](CC(=O)c1cc(N2CCOCC2)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1
InChIInChI=1S/C24H22F3N5O3/c1-14(8-21(33)19-12-23(29-13-28-19)32-4-6-34-7-5-32)18-11-22(35-31-18)20-10-15-9-16(24(25,26)27)2-3-17(15)30-20/h2-3,9,11-14H,4-8,10H2,1H3/t14-/m1/s1
InChIKeyCGLZDGWQURFIDC-CQSZACIVSA-N
XLogP4.37
TPSA93.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-(3,5-Dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]morpholine
CID 3233604
5-(2-Methylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazole
CID 2745750
4-[5-(3-Methyl-1,2-oxazol-5-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-2-yl]morpholine
CID 95798863
3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 16669866
5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
CID 58182539
4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182591
4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182599
3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
CID 58182614
4-[(3S)-3-[3-[6-(dimethylamino)-5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182650
4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182682
5-[[3-(4-Fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-morpholin-4-ylpyrimidine-2,4-diamine
CID 69051419
4-[3-(4-Fluorophenyl)-5-(morpholin-4-ylmethyl)-1,2-oxazol-4-yl]pyrimidin-2-amine
CID 141034663

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
The IUPAC name of (3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one (CID 147217872) is (3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one.
What is the SMILES notation for (3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
The canonical SMILES for (3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one is C[C@H](CC(=O)c1cc(N2CCOCC2)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.
What is the InChIKey of (3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
The InChIKey is CGLZDGWQURFIDC-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-14(8-21(33)19-12-23(29-13-28-19)32-4-6-34-7-5-32)18-11-22(35-31-18)20-10-15-9-16(24(25,26)27)2-3-17(15)30-20/h2-3,9,11-14H,4-8,10H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
(3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one has a molecular weight of 485.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one is sourced from PubChem (CID 147217872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).