4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide

C29H27F3N6O2 — CID 25172281

IUPAC4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide
SMILESCCCc1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12
InChIInChI=1S/C29H27F3N6O2/c1-2-3-22-14-19(16-33)15-23-25(22)40-27(36-23)21-6-4-20(5-7-21)26(39)35-17-18-9-12-38(13-10-18)28-34-11-8-24(37-28)29(30,31)32/h4-8,11,14-15,18H,2-3,9-10,12-13,17H2,1H3,(H,35,39)
InChIKeyHMJRNSMZAVTJOI-UHFFFAOYSA-N
MW548.57 g/mol
LogP5.77
Rot. Bonds7

About 4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide

4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide (PubChem CID 25172281) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide
PubChem CID25172281
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC Name4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide
SMILESCCCc1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12
InChIInChI=1S/C29H27F3N6O2/c1-2-3-22-14-19(16-33)15-23-25(22)40-27(36-23)21-6-4-20(5-7-21)26(39)35-17-18-9-12-38(13-10-18)28-34-11-8-24(37-28)29(30,31)32/h4-8,11,14-15,18H,2-3,9-10,12-13,17H2,1H3,(H,35,39)
InChIKeyHMJRNSMZAVTJOI-UHFFFAOYSA-N
XLogP5.77
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide (CID 25172281) is 4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide is CCCc1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12.
What is the InChIKey of 4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide?
The InChIKey is HMJRNSMZAVTJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-2-3-22-14-19(16-33)15-23-25(22)40-27(36-23)21-6-4-20(5-7-21)26(39)35-17-18-9-12-38(13-10-18)28-34-11-8-24(37-28)29(30,31)32/h4-8,11,14-15,18H,2-3,9-10,12-13,17H2,1H3,(H,35,39).
What are the key properties of 4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide?
4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide has a molecular weight of 548.57 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 25172281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).