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

C25H29F4N5O — CID 130201129

IUPAC1-(cyclobutylmethyl)-8-(3-fluorophenyl)-8-(methylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1CCC1
InChIInChI=1S/C25H29F4N5O/c1-30-24(18-6-3-7-19(26)12-18)10-8-23(9-11-24)16-33(22(35)34(23)15-17-4-2-5-17)20-13-31-21(32-14-20)25(27,28)29/h3,6-7,12-14,17,30H,2,4-5,8-11,15-16H2,1H3
InChIKeyCXNLSSLUZAQVBQ-UHFFFAOYSA-N
MW491.53 g/mol
LogP5.10
Rot. Bonds5

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

1-(cyclobutylmethyl)-8-(3-fluorophenyl)-8-(methylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201129) has the molecular formula C25H29F4N5O and a molecular weight of 491.53 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-8-(3-fluorophenyl)-8-(methylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-8-(3-fluorophenyl)-8-(methylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201129
Molecular FormulaC25H29F4N5O
Molecular Weight491.53 g/mol
Exact Mass491.23
IUPAC Name1-(cyclobutylmethyl)-8-(3-fluorophenyl)-8-(methylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1CCC1
InChIInChI=1S/C25H29F4N5O/c1-30-24(18-6-3-7-19(26)12-18)10-8-23(9-11-24)16-33(22(35)34(23)15-17-4-2-5-17)20-13-31-21(32-14-20)25(27,28)29/h3,6-7,12-14,17,30H,2,4-5,8-11,15-16H2,1H3
InChIKeyCXNLSSLUZAQVBQ-UHFFFAOYSA-N
XLogP5.10
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-8-(3-fluorophenyl)-8-(methylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclobutylmethyl)-8-(3-fluorophenyl)-8-(methylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (CID 130201129) is 1-(cyclobutylmethyl)-8-(3-fluorophenyl)-8-(methylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclobutylmethyl)-8-(3-fluorophenyl)-8-(methylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclobutylmethyl)-8-(3-fluorophenyl)-8-(methylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is CNC1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-8-(3-fluorophenyl)-8-(methylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is CXNLSSLUZAQVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N5O/c1-30-24(18-6-3-7-19(26)12-18)10-8-23(9-11-24)16-33(22(35)34(23)15-17-4-2-5-17)20-13-31-21(32-14-20)25(27,28)29/h3,6-7,12-14,17,30H,2,4-5,8-11,15-16H2,1H3.
What are the key properties of 1-(cyclobutylmethyl)-8-(3-fluorophenyl)-8-(methylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclobutylmethyl)-8-(3-fluorophenyl)-8-(methylamino)-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 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-8-(3-fluorophenyl)-8-(methylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).