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

C38H34F3N3O2 — CID 25151604

IUPAC4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4(c5ccc(-c6ccc(C(F)(F)F)cc6)cc5)CCCCC4)cc3)oc12
InChIInChI=1S/C38H34F3N3O2/c1-24(2)32-20-25(22-42)21-33-34(32)46-36(44-33)29-8-6-28(7-9-29)35(45)43-23-37(18-4-3-5-19-37)30-14-10-26(11-15-30)27-12-16-31(17-13-27)38(39,40)41/h6-17,20-21,24H,3-5,18-19,23H2,1-2H3,(H,43,45)
InChIKeyLXBAKSWDBCOFGD-UHFFFAOYSA-N
MW621.70 g/mol
LogP9.81
Rot. Bonds7

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

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide (PubChem CID 25151604) has the molecular formula C38H34F3N3O2 and a molecular weight of 621.70 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide
PubChem CID25151604
Molecular FormulaC38H34F3N3O2
Molecular Weight621.70 g/mol
Exact Mass621.26
IUPAC Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4(c5ccc(-c6ccc(C(F)(F)F)cc6)cc5)CCCCC4)cc3)oc12
InChIInChI=1S/C38H34F3N3O2/c1-24(2)32-20-25(22-42)21-33-34(32)46-36(44-33)29-8-6-28(7-9-29)35(45)43-23-37(18-4-3-5-19-37)30-14-10-26(11-15-30)27-12-16-31(17-13-27)38(39,40)41/h6-17,20-21,24H,3-5,18-19,23H2,1-2H3,(H,43,45)
InChIKeyLXBAKSWDBCOFGD-UHFFFAOYSA-N
XLogP9.81
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide?
The IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide (CID 25151604) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide?
The canonical SMILES for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4(c5ccc(-c6ccc(C(F)(F)F)cc6)cc5)CCCCC4)cc3)oc12.
What is the InChIKey of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide?
The InChIKey is LXBAKSWDBCOFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F3N3O2/c1-24(2)32-20-25(22-42)21-33-34(32)46-36(44-33)29-8-6-28(7-9-29)35(45)43-23-37(18-4-3-5-19-37)30-14-10-26(11-15-30)27-12-16-31(17-13-27)38(39,40)41/h6-17,20-21,24H,3-5,18-19,23H2,1-2H3,(H,43,45).
What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide?
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide has a molecular weight of 621.70 g/mol, XLogP of 9.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 25151604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).