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

C31H29F3N6O2 — CID 25172674

IUPAC7-propan-2-yl-2-[4-[8-[4-(trifluoromethyl)pyrimidin-2-yl]-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(c6nccc(C(F)(F)F)n6)CC5)C4)cc3)oc12
InChIInChI=1S/C31H29F3N6O2/c1-19(2)23-15-20(17-35)16-24-26(23)42-27(37-24)21-3-5-22(6-4-21)28(41)40-14-10-30(18-40)8-12-39(13-9-30)29-36-11-7-25(38-29)31(32,33)34/h3-7,11,15-16,19H,8-10,12-14,18H2,1-2H3
InChIKeyNDYAPOXIZDBOOY-UHFFFAOYSA-N
MW574.61 g/mol
LogP6.43
Rot. Bonds4

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

7-propan-2-yl-2-[4-[8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 25172674) has the molecular formula C31H29F3N6O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is 7-propan-2-yl-2-[4-[8-[4-(trifluoromethyl)pyrimidin-2-yl]-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)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile
PubChem CID25172674
Molecular FormulaC31H29F3N6O2
Molecular Weight574.61 g/mol
Exact Mass574.23
IUPAC Name7-propan-2-yl-2-[4-[8-[4-(trifluoromethyl)pyrimidin-2-yl]-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(c6nccc(C(F)(F)F)n6)CC5)C4)cc3)oc12
InChIInChI=1S/C31H29F3N6O2/c1-19(2)23-15-20(17-35)16-24-26(23)42-27(37-24)21-3-5-22(6-4-21)28(41)40-14-10-30(18-40)8-12-39(13-9-30)29-36-11-7-25(38-29)31(32,33)34/h3-7,11,15-16,19H,8-10,12-14,18H2,1-2H3
InChIKeyNDYAPOXIZDBOOY-UHFFFAOYSA-N
XLogP6.43
TPSA99.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-2-[4-[8-[4-(trifluoromethyl)pyrimidin-2-yl]-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)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile (CID 25172674) is 7-propan-2-yl-2-[4-[8-[4-(trifluoromethyl)pyrimidin-2-yl]-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)pyrimidin-2-yl]-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)pyrimidin-2-yl]-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(c6nccc(C(F)(F)F)n6)CC5)C4)cc3)oc12.
What is the InChIKey of 7-propan-2-yl-2-[4-[8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is NDYAPOXIZDBOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2/c1-19(2)23-15-20(17-35)16-24-26(23)42-27(37-24)21-3-5-22(6-4-21)28(41)40-14-10-30(18-40)8-12-39(13-9-30)29-36-11-7-25(38-29)31(32,33)34/h3-7,11,15-16,19H,8-10,12-14,18H2,1-2H3.
What are the key properties of 7-propan-2-yl-2-[4-[8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
7-propan-2-yl-2-[4-[8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 574.61 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-2-[4-[8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 25172674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).