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

C39H38F3N5O3 — CID 53318373

IUPAC4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide
SMILESCC(C)Oc1ccc(C(F)(F)F)cc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIInChI=1S/C39H38F3N5O3/c1-23(2)31-17-26(20-43)18-33-36(31)50-38(46-33)28-7-5-27(6-8-28)37(48)45-21-25-13-15-47(16-14-25)35-12-9-29(22-44-35)32-19-30(39(40,41)42)10-11-34(32)49-24(3)4/h5-12,17-19,22-25H,13-16,21H2,1-4H3,(H,45,48)
InChIKeyVCSPEVRRTIFGPA-UHFFFAOYSA-N
MW681.76 g/mol
LogP9.00
Rot. Bonds9

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

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide (PubChem CID 53318373) has the molecular formula C39H38F3N5O3 and a molecular weight of 681.76 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide
PubChem CID53318373
Molecular FormulaC39H38F3N5O3
Molecular Weight681.76 g/mol
Exact Mass681.29
IUPAC Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide
SMILESCC(C)Oc1ccc(C(F)(F)F)cc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIInChI=1S/C39H38F3N5O3/c1-23(2)31-17-26(20-43)18-33-36(31)50-38(46-33)28-7-5-27(6-8-28)37(48)45-21-25-13-15-47(16-14-25)35-12-9-29(22-44-35)32-19-30(39(40,41)42)10-11-34(32)49-24(3)4/h5-12,17-19,22-25H,13-16,21H2,1-4H3,(H,45,48)
InChIKeyVCSPEVRRTIFGPA-UHFFFAOYSA-N
XLogP9.00
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.76
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-[5-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-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-[5-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide (CID 53318373) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-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-[5-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-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-[5-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide is CC(C)Oc1ccc(C(F)(F)F)cc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1.
What is the InChIKey of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is VCSPEVRRTIFGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F3N5O3/c1-23(2)31-17-26(20-43)18-33-36(31)50-38(46-33)28-7-5-27(6-8-28)37(48)45-21-25-13-15-47(16-14-25)35-12-9-29(22-44-35)32-19-30(39(40,41)42)10-11-34(32)49-24(3)4/h5-12,17-19,22-25H,13-16,21H2,1-4H3,(H,45,48).
What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 681.76 g/mol, XLogP of 9.00, 9 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-[5-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 53318373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).