8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

C24H28F3N5O2 — CID 130201261

IUPAC8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1COC1
InChIInChI=1S/C24H28F3N5O2/c1-28-23(18-5-3-2-4-6-18)9-7-22(8-10-23)16-31(21(33)32(22)13-17-14-34-15-17)19-11-29-20(30-12-19)24(25,26)27/h2-6,11-12,17,28H,7-10,13-16H2,1H3
InChIKeyAQYXMSOBJQEXPH-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.81
Rot. Bonds5

About 8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201261) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201261
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1COC1
InChIInChI=1S/C24H28F3N5O2/c1-28-23(18-5-3-2-4-6-18)9-7-22(8-10-23)16-31(21(33)32(22)13-17-14-34-15-17)19-11-29-20(30-12-19)24(25,26)27/h2-6,11-12,17,28H,7-10,13-16H2,1H3
InChIKeyAQYXMSOBJQEXPH-UHFFFAOYSA-N
XLogP3.81
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
3-[[5-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388856
1-[4-(azetidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 117995835
9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139900
4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 129140027
US10807988, Example SC_3401
CID 130201129
US10807988, Example SC_3022
CID 130201136
US10807988, Example SC_3038
CID 130201507
N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide
CID 124188038
US11033539, Cpd. No. 22-1
CID 129105261
9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129140099
9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129140104

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (CID 130201261) is 8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is CNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1COC1.
What is the InChIKey of 8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is AQYXMSOBJQEXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-28-23(18-5-3-2-4-6-18)9-7-22(8-10-23)16-31(21(33)32(22)13-17-14-34-15-17)19-11-29-20(30-12-19)24(25,26)27/h2-6,11-12,17,28H,7-10,13-16H2,1H3.
What are the key properties of 8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 475.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-1-(oxetan-3-ylmethyl)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).