8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

C23H26F3N7O — CID 130201517

IUPAC8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2nc3ccccc3n2C)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2
InChIInChI=1S/C23H26F3N7O/c1-31(2)22(19-29-16-6-4-5-7-17(16)32(19)3)10-8-21(9-11-22)14-33(20(34)30-21)15-12-27-18(28-13-15)23(24,25)26/h4-7,12-13H,8-11,14H2,1-3H3,(H,30,34)
InChIKeyBCWCCUAURYQHCZ-UHFFFAOYSA-N
MW473.50 g/mol
LogP3.68
Rot. Bonds3

About 8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201517) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is 8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201517
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2nc3ccccc3n2C)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2
InChIInChI=1S/C23H26F3N7O/c1-31(2)22(19-29-16-6-4-5-7-17(16)32(19)3)10-8-21(9-11-22)14-33(20(34)30-21)15-12-27-18(28-13-15)23(24,25)26/h4-7,12-13H,8-11,14H2,1-3H3,(H,30,34)
InChIKeyBCWCCUAURYQHCZ-UHFFFAOYSA-N
XLogP3.68
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (CID 130201517) is 8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2nc3ccccc3n2C)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2.
What is the InChIKey of 8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is BCWCCUAURYQHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O/c1-31(2)22(19-29-16-6-4-5-7-17(16)32(19)3)10-8-21(9-11-22)14-33(20(34)30-21)15-12-27-18(28-13-15)23(24,25)26/h4-7,12-13H,8-11,14H2,1-3H3,(H,30,34).
What are the key properties of 8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 473.50 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).