2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C29H22ClF6N3O3 — CID 58431650

IUPAC2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C29H22ClF6N3O3/c30-21-8-7-19(15-20(21)28(31,32)33)27(41)10-12-39(13-11-27)23-9-6-17(16-37-23)14-22(40)24-25(29(34,35)36)38-26(42-24)18-4-2-1-3-5-18/h1-9,15-16,41H,10-14H2
InChIKeySARBJKRIKBNCNQ-UHFFFAOYSA-N
MW609.95 g/mol
LogP7.34
Rot. Bonds6

About 2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58431650) has the molecular formula C29H22ClF6N3O3 and a molecular weight of 609.95 g/mol. Its IUPAC name is 2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID58431650
Molecular FormulaC29H22ClF6N3O3
Molecular Weight609.95 g/mol
Exact Mass609.13
IUPAC Name2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C29H22ClF6N3O3/c30-21-8-7-19(15-20(21)28(31,32)33)27(41)10-12-39(13-11-27)23-9-6-17(16-37-23)14-22(40)24-25(29(34,35)36)38-26(42-24)18-4-2-1-3-5-18/h1-9,15-16,41H,10-14H2
InChIKeySARBJKRIKBNCNQ-UHFFFAOYSA-N
XLogP7.34
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.95
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58431650) is 2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is SARBJKRIKBNCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF6N3O3/c30-21-8-7-19(15-20(21)28(31,32)33)27(41)10-12-39(13-11-27)23-9-6-17(16-37-23)14-22(40)24-25(29(34,35)36)38-26(42-24)18-4-2-1-3-5-18/h1-9,15-16,41H,10-14H2.
What are the key properties of 2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 609.95 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58431650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).