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

C30H28F3N5O2 — CID 25170008

IUPAC4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5cc(C(F)(F)F)ccn5)CC4)cc3)oc12
InChIInChI=1S/C30H28F3N5O2/c1-18(2)24-13-20(16-34)14-25-27(24)40-29(37-25)22-5-3-21(4-6-22)28(39)36-17-19-8-11-38(12-9-19)26-15-23(7-10-35-26)30(31,32)33/h3-7,10,13-15,18-19H,8-9,11-12,17H2,1-2H3,(H,36,39)
InChIKeyGGROTCBWTIYLDI-UHFFFAOYSA-N
MW547.58 g/mol
LogP6.55
Rot. Bonds6

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

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide (PubChem CID 25170008) has the molecular formula C30H28F3N5O2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
PubChem CID25170008
Molecular FormulaC30H28F3N5O2
Molecular Weight547.58 g/mol
Exact Mass547.22
IUPAC Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5cc(C(F)(F)F)ccn5)CC4)cc3)oc12
InChIInChI=1S/C30H28F3N5O2/c1-18(2)24-13-20(16-34)14-25-27(24)40-29(37-25)22-5-3-21(4-6-22)28(39)36-17-19-8-11-38(12-9-19)26-15-23(7-10-35-26)30(31,32)33/h3-7,10,13-15,18-19H,8-9,11-12,17H2,1-2H3,(H,36,39)
InChIKeyGGROTCBWTIYLDI-UHFFFAOYSA-N
XLogP6.55
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-2-pyridinyl]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)-2-pyridinyl]piperidin-4-yl]methyl]benzamide (CID 25170008) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]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)-2-pyridinyl]piperidin-4-yl]methyl]benzamide is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5cc(C(F)(F)F)ccn5)CC4)cc3)oc12.
What is the InChIKey of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is GGROTCBWTIYLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O2/c1-18(2)24-13-20(16-34)14-25-27(24)40-29(37-25)22-5-3-21(4-6-22)28(39)36-17-19-8-11-38(12-9-19)26-15-23(7-10-35-26)30(31,32)33/h3-7,10,13-15,18-19H,8-9,11-12,17H2,1-2H3,(H,36,39).
What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 547.58 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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)-2-pyridinyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 25170008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).