1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

C27H34F3N5O — CID 130201477

IUPAC1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1CCC1
InChIInChI=1S/C27H34F3N5O/c1-3-33(2)26(21-10-5-4-6-11-21)14-12-25(13-15-26)19-34(24(36)35(25)18-20-8-7-9-20)22-16-31-23(32-17-22)27(28,29)30/h4-6,10-11,16-17,20H,3,7-9,12-15,18-19H2,1-2H3
InChIKeyQTGUCRUONHGDJC-UHFFFAOYSA-N
MW501.60 g/mol
LogP5.70
Rot. Bonds6

About 1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201477) has the molecular formula C27H34F3N5O and a molecular weight of 501.60 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201477
Molecular FormulaC27H34F3N5O
Molecular Weight501.60 g/mol
Exact Mass501.27
IUPAC Name1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1CCC1
InChIInChI=1S/C27H34F3N5O/c1-3-33(2)26(21-10-5-4-6-11-21)14-12-25(13-15-26)19-34(24(36)35(25)18-20-8-7-9-20)22-16-31-23(32-17-22)27(28,29)30/h4-6,10-11,16-17,20H,3,7-9,12-15,18-19H2,1-2H3
InChIKeyQTGUCRUONHGDJC-UHFFFAOYSA-N
XLogP5.70
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (CID 130201477) is 1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is CCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is QTGUCRUONHGDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O/c1-3-33(2)26(21-10-5-4-6-11-21)14-12-25(13-15-26)19-34(24(36)35(25)18-20-8-7-9-20)22-16-31-23(32-17-22)27(28,29)30/h4-6,10-11,16-17,20H,3,7-9,12-15,18-19H2,1-2H3.
What are the key properties of 1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 501.60 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).