3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole

C24H24F3N5O — CID 163746687

IUPAC3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(C[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C24H24F3N5O/c1-13-22(14(2)33-32-13)16-5-6-17-18(11-29-20(17)9-16)23-19(24(25,26)27)12-30-21(31-23)8-15-4-3-7-28-10-15/h5-6,9,11-12,15,28-29H,3-4,7-8,10H2,1-2H3/t15-/m1/s1
InChIKeyLWCONEHGFVEBFE-OAHLLOKOSA-N
MW455.48 g/mol
LogP5.46
Rot. Bonds4

About 3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole

3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole (PubChem CID 163746687) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole
PubChem CID163746687
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(C[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C24H24F3N5O/c1-13-22(14(2)33-32-13)16-5-6-17-18(11-29-20(17)9-16)23-19(24(25,26)27)12-30-21(31-23)8-15-4-3-7-28-10-15/h5-6,9,11-12,15,28-29H,3-4,7-8,10H2,1-2H3/t15-/m1/s1
InChIKeyLWCONEHGFVEBFE-OAHLLOKOSA-N
XLogP5.46
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole (CID 163746687) is 3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(-c3nc(C[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of 3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole?
The InChIKey is LWCONEHGFVEBFE-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24F3N5O/c1-13-22(14(2)33-32-13)16-5-6-17-18(11-29-20(17)9-16)23-19(24(25,26)27)12-30-21(31-23)8-15-4-3-7-28-10-15/h5-6,9,11-12,15,28-29H,3-4,7-8,10H2,1-2H3/t15-/m1/s1.
What are the key properties of 3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole has a molecular weight of 455.48 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole is sourced from PubChem (CID 163746687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).