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

C33H31F3N4O2 — CID 70836085

IUPAC7-propan-2-yl-2-[4-[8-[3-(trifluoromethyl)phenyl]-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(c6cccc(C(F)(F)F)c6)CC5)C4)cc3)oc12
InChIInChI=1S/C33H31F3N4O2/c1-21(2)27-16-22(19-37)17-28-29(27)42-30(38-28)23-6-8-24(9-7-23)31(41)40-15-12-32(20-40)10-13-39(14-11-32)26-5-3-4-25(18-26)33(34,35)36/h3-9,16-18,21H,10-15,20H2,1-2H3
InChIKeyUJYSKRACXJJDTE-UHFFFAOYSA-N
MW572.63 g/mol
LogP7.64
Rot. Bonds4

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

7-propan-2-yl-2-[4-[8-[3-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 70836085) has the molecular formula C33H31F3N4O2 and a molecular weight of 572.63 g/mol. Its IUPAC name is 7-propan-2-yl-2-[4-[8-[3-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name7-propan-2-yl-2-[4-[8-[3-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile
PubChem CID70836085
Molecular FormulaC33H31F3N4O2
Molecular Weight572.63 g/mol
Exact Mass572.24
IUPAC Name7-propan-2-yl-2-[4-[8-[3-(trifluoromethyl)phenyl]-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(c6cccc(C(F)(F)F)c6)CC5)C4)cc3)oc12
InChIInChI=1S/C33H31F3N4O2/c1-21(2)27-16-22(19-37)17-28-29(27)42-30(38-28)23-6-8-24(9-7-23)31(41)40-15-12-32(20-40)10-13-39(14-11-32)26-5-3-4-25(18-26)33(34,35)36/h3-9,16-18,21H,10-15,20H2,1-2H3
InChIKeyUJYSKRACXJJDTE-UHFFFAOYSA-N
XLogP7.64
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-2-[4-[8-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile (CID 70836085) is 7-propan-2-yl-2-[4-[8-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-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(c6cccc(C(F)(F)F)c6)CC5)C4)cc3)oc12.
What is the InChIKey of 7-propan-2-yl-2-[4-[8-[3-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is UJYSKRACXJJDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O2/c1-21(2)27-16-22(19-37)17-28-29(27)42-30(38-28)23-6-8-24(9-7-23)31(41)40-15-12-32(20-40)10-13-39(14-11-32)26-5-3-4-25(18-26)33(34,35)36/h3-9,16-18,21H,10-15,20H2,1-2H3.
What are the key properties of 7-propan-2-yl-2-[4-[8-[3-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
7-propan-2-yl-2-[4-[8-[3-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 572.63 g/mol, XLogP of 7.64, 4 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-[3-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 70836085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).