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

C29H27F3N6O2 — CID 25108841

IUPAC4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12
InChIInChI=1S/C29H27F3N6O2/c1-17(2)22-13-19(15-33)14-23-25(22)40-27(36-23)21-5-3-20(4-6-21)26(39)35-16-18-8-11-38(12-9-18)28-34-10-7-24(37-28)29(30,31)32/h3-7,10,13-14,17-18H,8-9,11-12,16H2,1-2H3,(H,35,39)
InChIKeyXXRIUYBNAHSCTJ-UHFFFAOYSA-N
MW548.57 g/mol
LogP5.95
Rot. Bonds6

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

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide (PubChem CID 25108841) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide
PubChem CID25108841
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12
InChIInChI=1S/C29H27F3N6O2/c1-17(2)22-13-19(15-33)14-23-25(22)40-27(36-23)21-5-3-20(4-6-21)26(39)35-16-18-8-11-38(12-9-18)28-34-10-7-24(37-28)29(30,31)32/h3-7,10,13-14,17-18H,8-9,11-12,16H2,1-2H3,(H,35,39)
InChIKeyXXRIUYBNAHSCTJ-UHFFFAOYSA-N
XLogP5.95
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.95
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-propan-2-yl-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-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide (CID 25108841) is 4-(5-cyano-7-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide is CC(C)c1cc(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-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide?
The InChIKey is XXRIUYBNAHSCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-17(2)22-13-19(15-33)14-23-25(22)40-27(36-23)21-5-3-20(4-6-21)26(39)35-16-18-8-11-38(12-9-18)28-34-10-7-24(37-28)29(30,31)32/h3-7,10,13-14,17-18H,8-9,11-12,16H2,1-2H3,(H,35,39).
What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide?
4-(5-cyano-7-propan-2-yl-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 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 25108841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).