2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C29H26F3N3O3 — CID 58431604

IUPAC2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCC(C(O)c3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C29H26F3N3O3/c30-29(31,32)27-26(38-28(34-27)22-9-5-2-6-10-22)23(36)17-19-11-12-24(33-18-19)35-15-13-21(14-16-35)25(37)20-7-3-1-4-8-20/h1-12,18,21,25,37H,13-17H2
InChIKeyIKQUOAPBFOSXGJ-UHFFFAOYSA-N
MW521.54 g/mol
LogP6.13
Rot. Bonds7

About 2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58431604) has the molecular formula C29H26F3N3O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID58431604
Molecular FormulaC29H26F3N3O3
Molecular Weight521.54 g/mol
Exact Mass521.19
IUPAC Name2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCC(C(O)c3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C29H26F3N3O3/c30-29(31,32)27-26(38-28(34-27)22-9-5-2-6-10-22)23(36)17-19-11-12-24(33-18-19)35-15-13-21(14-16-35)25(37)20-7-3-1-4-8-20/h1-12,18,21,25,37H,13-17H2
InChIKeyIKQUOAPBFOSXGJ-UHFFFAOYSA-N
XLogP6.13
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58431604) is 2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCC(C(O)c3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is IKQUOAPBFOSXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3/c30-29(31,32)27-26(38-28(34-27)22-9-5-2-6-10-22)23(36)17-19-11-12-24(33-18-19)35-15-13-21(14-16-35)25(37)20-7-3-1-4-8-20/h1-12,18,21,25,37H,13-17H2.
What are the key properties of 2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 521.54 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58431604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).