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

C35H39N3O2 — CID 25151990

IUPACN-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCC(c5ccc(C(C)(C)C)cc5)CC4)cc3)oc12
InChIInChI=1S/C35H39N3O2/c1-22(2)30-18-24(20-36)19-31-32(30)40-34(38-31)28-12-10-27(11-13-28)33(39)37-21-23-6-8-25(9-7-23)26-14-16-29(17-15-26)35(3,4)5/h10-19,22-23,25H,6-9,21H2,1-5H3,(H,37,39)
InChIKeyKFIQMXGFKZZXAY-UHFFFAOYSA-N
MW533.72 g/mol
LogP8.49
Rot. Bonds6

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

N-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide (PubChem CID 25151990) has the molecular formula C35H39N3O2 and a molecular weight of 533.72 g/mol. Its IUPAC name is N-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
PubChem CID25151990
Molecular FormulaC35H39N3O2
Molecular Weight533.72 g/mol
Exact Mass533.30
IUPAC NameN-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCC(c5ccc(C(C)(C)C)cc5)CC4)cc3)oc12
InChIInChI=1S/C35H39N3O2/c1-22(2)30-18-24(20-36)19-31-32(30)40-34(38-31)28-12-10-27(11-13-28)33(39)37-21-23-6-8-25(9-7-23)26-14-16-29(17-15-26)35(3,4)5/h10-19,22-23,25H,6-9,21H2,1-5H3,(H,37,39)
InChIKeyKFIQMXGFKZZXAY-UHFFFAOYSA-N
XLogP8.49
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
The IUPAC name of N-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide (CID 25151990) is N-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide.
What is the SMILES notation for N-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
The canonical SMILES for N-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCC(c5ccc(C(C)(C)C)cc5)CC4)cc3)oc12.
What is the InChIKey of N-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
The InChIKey is KFIQMXGFKZZXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O2/c1-22(2)30-18-24(20-36)19-31-32(30)40-34(38-31)28-12-10-27(11-13-28)33(39)37-21-23-6-8-25(9-7-23)26-14-16-29(17-15-26)35(3,4)5/h10-19,22-23,25H,6-9,21H2,1-5H3,(H,37,39).
What are the key properties of N-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
N-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide has a molecular weight of 533.72 g/mol, XLogP of 8.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide is sourced from PubChem (CID 25151990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).