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

C25H29F4N5O — CID 130201171

IUPAC1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1CC1
InChIInChI=1S/C25H29F4N5O/c1-32(2)24(18-4-3-5-19(26)12-18)10-8-23(9-11-24)16-33(22(35)34(23)15-17-6-7-17)20-13-30-21(31-14-20)25(27,28)29/h3-5,12-14,17H,6-11,15-16H2,1-2H3
InChIKeyZSHIWPNQEOKSKO-UHFFFAOYSA-N
MW491.53 g/mol
LogP5.06
Rot. Bonds5

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

1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201171) has the molecular formula C25H29F4N5O and a molecular weight of 491.53 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201171
Molecular FormulaC25H29F4N5O
Molecular Weight491.53 g/mol
Exact Mass491.23
IUPAC Name1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1CC1
InChIInChI=1S/C25H29F4N5O/c1-32(2)24(18-4-3-5-19(26)12-18)10-8-23(9-11-24)16-33(22(35)34(23)15-17-6-7-17)20-13-30-21(31-14-20)25(27,28)29/h3-5,12-14,17H,6-11,15-16H2,1-2H3
InChIKeyZSHIWPNQEOKSKO-UHFFFAOYSA-N
XLogP5.06
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-ethyl-2-(7-(2-fluoroethyl)-8-oxo-2-phenyl-7H-purin-9(8H)-yl)acetamide
CID 44582188
N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenyl-7H-purin-9(8H)-yl)acetamide
CID 44582190
N-benzyl-2-(7-(2-fluoroethyl)-8-oxo-2-phenyl-7H-purin-9(8H)-yl)-N-methylacetamide
CID 44582189
US10807988, Example SC_3401
CID 130201129
US10807988, Example SC_3022
CID 130201136
US10807988, Example SC_3038
CID 130201507
N-Benzyl-N-ethyl-2-[7,8-dihydro-7-(2-[18F]fluoroethyl)-8-oxo-2-phenyl-9H-purin-9-yl]acetamide
CID 25256783
1-(4-Cyclopropylpyridin-3-yl)-3-(2-(trifluoromethyl) pyrimidin-4-yl)imidazolidin-2-one
CID 66576565
1-(4-Cyclopropylpyridin-3-yl)-3-(2-methylpyrimidin-4-yl)imidazolidin-2-one
CID 70984599
US9963443, Reference Example 11
CID 118450640
US9963443, Reference Example 10
CID 118450672
N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide
CID 124188038

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (CID 130201171) is 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is ZSHIWPNQEOKSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N5O/c1-32(2)24(18-4-3-5-19(26)12-18)10-8-23(9-11-24)16-33(22(35)34(23)15-17-6-7-17)20-13-30-21(31-14-20)25(27,28)29/h3-5,12-14,17H,6-11,15-16H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 491.53 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).