N-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide

C26H27F3N6O3S — CID 68744046

IUPACN-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)[C@H]1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C)CC3)n2)=NO1
InChIInChI=1S/C26H27F3N6O3S/c1-16-12-22(26(27,28)29)31-34(16)14-23(37)33-10-8-18(9-11-33)25-30-21(15-39-25)20-13-24(38-32-20)35(17(2)36)19-6-4-3-5-7-19/h3-7,12,15,18,24H,8-11,13-14H2,1-2H3/t24-/m1/s1
InChIKeyDHDMCFGLZDHEPS-XMMPIXPASA-N
MW560.60 g/mol
LogP4.58
Rot. Bonds6

About N-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide

N-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide (PubChem CID 68744046) has the molecular formula C26H27F3N6O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is N-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide
PubChem CID68744046
Molecular FormulaC26H27F3N6O3S
Molecular Weight560.60 g/mol
Exact Mass560.18
IUPAC NameN-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)[C@H]1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C)CC3)n2)=NO1
InChIInChI=1S/C26H27F3N6O3S/c1-16-12-22(26(27,28)29)31-34(16)14-23(37)33-10-8-18(9-11-33)25-30-21(15-39-25)20-13-24(38-32-20)35(17(2)36)19-6-4-3-5-7-19/h3-7,12,15,18,24H,8-11,13-14H2,1-2H3/t24-/m1/s1
InChIKeyDHDMCFGLZDHEPS-XMMPIXPASA-N
XLogP4.58
TPSA92.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide?
The IUPAC name of N-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide (CID 68744046) is N-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide.
What is the SMILES notation for N-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide?
The canonical SMILES for N-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)[C@H]1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C)CC3)n2)=NO1.
What is the InChIKey of N-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide?
The InChIKey is DHDMCFGLZDHEPS-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27F3N6O3S/c1-16-12-22(26(27,28)29)31-34(16)14-23(37)33-10-8-18(9-11-33)25-30-21(15-39-25)20-13-24(38-32-20)35(17(2)36)19-6-4-3-5-7-19/h3-7,12,15,18,24H,8-11,13-14H2,1-2H3/t24-/m1/s1.
What are the key properties of N-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide?
N-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide has a molecular weight of 560.60 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide is sourced from PubChem (CID 68744046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).