N-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C33H33F3N6O4 — CID 46208441

IUPACN-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Cc3ccccc3O)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C33H33F3N6O4/c34-33(35,36)30-29(46-32(39-30)42-14-12-23(13-15-42)22-6-2-1-3-7-22)31(45)38-25-10-11-27(37-21-25)40-16-18-41(19-17-40)28(44)20-24-8-4-5-9-26(24)43/h1-11,21,23,43H,12-20H2,(H,38,45)
InChIKeyHBXHRYOICRRLGL-UHFFFAOYSA-N
MW634.66 g/mol
LogP5.32
Rot. Bonds7

About N-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46208441) has the molecular formula C33H33F3N6O4 and a molecular weight of 634.66 g/mol. Its IUPAC name is N-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46208441
Molecular FormulaC33H33F3N6O4
Molecular Weight634.66 g/mol
Exact Mass634.25
IUPAC NameN-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Cc3ccccc3O)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C33H33F3N6O4/c34-33(35,36)30-29(46-32(39-30)42-14-12-23(13-15-42)22-6-2-1-3-7-22)31(45)38-25-10-11-27(37-21-25)40-16-18-41(19-17-40)28(44)20-24-8-4-5-9-26(24)43/h1-11,21,23,43H,12-20H2,(H,38,45)
InChIKeyHBXHRYOICRRLGL-UHFFFAOYSA-N
XLogP5.32
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.66
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46208441) is N-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Cc3ccccc3O)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of N-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is HBXHRYOICRRLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O4/c34-33(35,36)30-29(46-32(39-30)42-14-12-23(13-15-42)22-6-2-1-3-7-22)31(45)38-25-10-11-27(37-21-25)40-16-18-41(19-17-40)28(44)20-24-8-4-5-9-26(24)43/h1-11,21,23,43H,12-20H2,(H,38,45).
What are the key properties of N-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 634.66 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46208441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).