8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C25H30F3N7O2 — CID 130200914

IUPAC8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCNC(=O)C3)nc1C(F)(F)F)C(=O)N2
InChIInChI=1S/C25H30F3N7O2/c1-33(2)24(17-6-4-3-5-7-17)10-8-23(9-11-24)16-35(22(37)32-23)18-14-30-21(31-20(18)25(26,27)28)34-13-12-29-19(36)15-34/h3-7,14H,8-13,15-16H2,1-2H3,(H,29,36)(H,32,37)
InChIKeyRKAWYEDONCBULY-UHFFFAOYSA-N
MW517.56 g/mol
LogP2.73
Rot. Bonds4

About 8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130200914) has the molecular formula C25H30F3N7O2 and a molecular weight of 517.56 g/mol. Its IUPAC name is 8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130200914
Molecular FormulaC25H30F3N7O2
Molecular Weight517.56 g/mol
Exact Mass517.24
IUPAC Name8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCNC(=O)C3)nc1C(F)(F)F)C(=O)N2
InChIInChI=1S/C25H30F3N7O2/c1-33(2)24(17-6-4-3-5-7-17)10-8-23(9-11-24)16-35(22(37)32-23)18-14-30-21(31-20(18)25(26,27)28)34-13-12-29-19(36)15-34/h3-7,14H,8-13,15-16H2,1-2H3,(H,29,36)(H,32,37)
InChIKeyRKAWYEDONCBULY-UHFFFAOYSA-N
XLogP2.73
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130200914) is 8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCNC(=O)C3)nc1C(F)(F)F)C(=O)N2.
What is the InChIKey of 8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is RKAWYEDONCBULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O2/c1-33(2)24(17-6-4-3-5-7-17)10-8-23(9-11-24)16-35(22(37)32-23)18-14-30-21(31-20(18)25(26,27)28)34-13-12-29-19(36)15-34/h3-7,14H,8-13,15-16H2,1-2H3,(H,29,36)(H,32,37).
What are the key properties of 8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 517.56 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-3-[2-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130200914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).