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

C30H29F3N6O2 — CID 25172488

IUPAC4-(7-butan-2-yl-5-cyano-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide
SMILESCCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12
InChIInChI=1S/C30H29F3N6O2/c1-3-18(2)23-14-20(16-34)15-24-26(23)41-28(37-24)22-6-4-21(5-7-22)27(40)36-17-19-9-12-39(13-10-19)29-35-11-8-25(38-29)30(31,32)33/h4-8,11,14-15,18-19H,3,9-10,12-13,17H2,1-2H3,(H,36,40)
InChIKeyLZWIAUCGESDVHG-UHFFFAOYSA-N
MW562.60 g/mol
LogP6.34
Rot. Bonds7

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

4-(7-butan-2-yl-5-cyano-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide (PubChem CID 25172488) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 4-(7-butan-2-yl-5-cyano-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(7-butan-2-yl-5-cyano-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide
PubChem CID25172488
Molecular FormulaC30H29F3N6O2
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Name4-(7-butan-2-yl-5-cyano-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide
SMILESCCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12
InChIInChI=1S/C30H29F3N6O2/c1-3-18(2)23-14-20(16-34)15-24-26(23)41-28(37-24)22-6-4-21(5-7-22)27(40)36-17-19-9-12-39(13-10-19)29-35-11-8-25(38-29)30(31,32)33/h4-8,11,14-15,18-19H,3,9-10,12-13,17H2,1-2H3,(H,36,40)
InChIKeyLZWIAUCGESDVHG-UHFFFAOYSA-N
XLogP6.34
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(7-butan-2-yl-5-cyano-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-(7-butan-2-yl-5-cyano-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide (CID 25172488) is 4-(7-butan-2-yl-5-cyano-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-(7-butan-2-yl-5-cyano-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-(7-butan-2-yl-5-cyano-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide is CCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12.
What is the InChIKey of 4-(7-butan-2-yl-5-cyano-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide?
The InChIKey is LZWIAUCGESDVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-3-18(2)23-14-20(16-34)15-24-26(23)41-28(37-24)22-6-4-21(5-7-22)27(40)36-17-19-9-12-39(13-10-19)29-35-11-8-25(38-29)30(31,32)33/h4-8,11,14-15,18-19H,3,9-10,12-13,17H2,1-2H3,(H,36,40).
What are the key properties of 4-(7-butan-2-yl-5-cyano-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide?
4-(7-butan-2-yl-5-cyano-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide has a molecular weight of 562.60 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-butan-2-yl-5-cyano-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 25172488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).