2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile

C30H30F3N5O2 — CID 67140826

IUPAC2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(CC(O)CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12
InChIInChI=1S/C30H30F3N5O2/c1-19(2)25-14-21(16-34)15-26-28(25)40-29(36-26)22-5-3-20(4-6-22)13-24(39)18-37-9-11-38(12-10-37)27-8-7-23(17-35-27)30(31,32)33/h3-8,14-15,17,19,24,39H,9-13,18H2,1-2H3
InChIKeyXPKWHWUSDIYQBX-UHFFFAOYSA-N
MW549.60 g/mol
LogP5.63
Rot. Bonds7

About 2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile

2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile (PubChem CID 67140826) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile
PubChem CID67140826
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC Name2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(CC(O)CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12
InChIInChI=1S/C30H30F3N5O2/c1-19(2)25-14-21(16-34)15-26-28(25)40-29(36-26)22-5-3-20(4-6-22)13-24(39)18-37-9-11-38(12-10-37)27-8-7-23(17-35-27)30(31,32)33/h3-8,14-15,17,19,24,39H,9-13,18H2,1-2H3
InChIKeyXPKWHWUSDIYQBX-UHFFFAOYSA-N
XLogP5.63
TPSA89.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
CID 53317008
4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
CID 25172671
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide
CID 25151604
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide
CID 68785638
2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile
CID 153147263
N-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 67140524
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide
CID 71044897
3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 38559597
1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 74225377
2,2,2-trifluoroacetic acid;6-[4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 44525267
1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 24512424
(1R)-1-(4-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
CID 7189249

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile (CID 67140826) is 2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile is CC(C)c1cc(C#N)cc2nc(-c3ccc(CC(O)CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12.
What is the InChIKey of 2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?
The InChIKey is XPKWHWUSDIYQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-19(2)25-14-21(16-34)15-26-28(25)40-29(36-26)22-5-3-20(4-6-22)13-24(39)18-37-9-11-38(12-10-37)27-8-7-23(17-35-27)30(31,32)33/h3-8,14-15,17,19,24,39H,9-13,18H2,1-2H3.
What are the key properties of 2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?
2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile has a molecular weight of 549.60 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 67140826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).