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

C24H28F3N5O — CID 130200973

IUPAC1-(cyclopropylmethyl)-8-(methylamino)-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)N2CC1CC1
InChIInChI=1S/C24H28F3N5O/c1-28-23(18-5-3-2-4-6-18)11-9-22(10-12-23)16-31(21(33)32(22)15-17-7-8-17)19-13-29-20(30-14-19)24(25,26)27/h2-6,13-14,17,28H,7-12,15-16H2,1H3
InChIKeyYOQMWJRUSDZLBD-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.58
Rot. Bonds5

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

1-(cyclopropylmethyl)-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130200973) has the molecular formula C24H28F3N5O and a molecular weight of 459.52 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130200973
Molecular FormulaC24H28F3N5O
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name1-(cyclopropylmethyl)-8-(methylamino)-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)N2CC1CC1
InChIInChI=1S/C24H28F3N5O/c1-28-23(18-5-3-2-4-6-18)11-9-22(10-12-23)16-31(21(33)32(22)15-17-7-8-17)19-13-29-20(30-14-19)24(25,26)27/h2-6,13-14,17,28H,7-12,15-16H2,1H3
InChIKeyYOQMWJRUSDZLBD-UHFFFAOYSA-N
XLogP4.58
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-(2-methyl-1H-imidazol-1-yl)-1-phenylethyl)-3-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)urea
CID 11635332
4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-(1-phenylcyclopropyl)piperidine-1-carboxamide
CID 11794707
1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 117995665
1-[4-(azetidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 117995835
1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea
CID 118002787
1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 118002788
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 118002790
2-(2-Isopropylphenyl)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7,9-dihydro-8H-purin-8-one
CID 129139687
4-(2-cyanopyrimidin-5-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 139532098
2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one
CID 129139678
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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (CID 130200973) is 1-(cyclopropylmethyl)-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-8-(methylamino)-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)N2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is YOQMWJRUSDZLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O/c1-28-23(18-5-3-2-4-6-18)11-9-22(10-12-23)16-31(21(33)32(22)15-17-7-8-17)19-13-29-20(30-14-19)24(25,26)27/h2-6,13-14,17,28H,7-12,15-16H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclopropylmethyl)-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 459.52 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130200973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).