7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile

C34H33F3N4O2 — CID 25169586

IUPAC7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)N4CCC5(CCN(Cc6ccc(C(F)(F)F)cc6)CC5)C4)cc3)oc12
InChIInChI=1S/C34H33F3N4O2/c1-22(2)28-17-24(19-38)18-29-30(28)43-31(39-29)25-5-7-26(8-6-25)32(42)41-16-13-33(21-41)11-14-40(15-12-33)20-23-3-9-27(10-4-23)34(35,36)37/h3-10,17-18,22H,11-16,20-21H2,1-2H3
InChIKeyGZPSUMMXFXYJJV-UHFFFAOYSA-N
MW586.66 g/mol
LogP7.64
Rot. Bonds5

About 7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile

7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 25169586) has the molecular formula C34H33F3N4O2 and a molecular weight of 586.66 g/mol. Its IUPAC name is 7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile
PubChem CID25169586
Molecular FormulaC34H33F3N4O2
Molecular Weight586.66 g/mol
Exact Mass586.26
IUPAC Name7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)N4CCC5(CCN(Cc6ccc(C(F)(F)F)cc6)CC5)C4)cc3)oc12
InChIInChI=1S/C34H33F3N4O2/c1-22(2)28-17-24(19-38)18-29-30(28)43-31(39-29)25-5-7-26(8-6-25)32(42)41-16-13-33(21-41)11-14-40(15-12-33)20-23-3-9-27(10-4-23)34(35,36)37/h3-10,17-18,22H,11-16,20-21H2,1-2H3
InChIKeyGZPSUMMXFXYJJV-UHFFFAOYSA-N
XLogP7.64
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile (CID 25169586) is 7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)N4CCC5(CCN(Cc6ccc(C(F)(F)F)cc6)CC5)C4)cc3)oc12.
What is the InChIKey of 7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is GZPSUMMXFXYJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O2/c1-22(2)28-17-24(19-38)18-29-30(28)43-31(39-29)25-5-7-26(8-6-25)32(42)41-16-13-33(21-41)11-14-40(15-12-33)20-23-3-9-27(10-4-23)34(35,36)37/h3-10,17-18,22H,11-16,20-21H2,1-2H3.
What are the key properties of 7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 586.66 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-2-[4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 25169586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).