2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C21H29F3N4O3 — CID 118742471

IUPAC2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CCN(CC4CCCC4)C3=O)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O.C2HF3O2/c1-15-12-20-18(21-13-15)22-9-6-19(7-10-22)8-11-23(17(19)24)14-16-4-2-3-5-16;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7)
InChIKeyCDGDITDBGHDIMQ-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.43
Rot. Bonds3

About 2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118742471) has the molecular formula C21H29F3N4O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118742471
Molecular FormulaC21H29F3N4O3
Molecular Weight442.48 g/mol
Exact Mass442.22
IUPAC Name2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CCN(CC4CCCC4)C3=O)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O.C2HF3O2/c1-15-12-20-18(21-13-15)22-9-6-19(7-10-22)8-11-23(17(19)24)14-16-4-2-3-5-16;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7)
InChIKeyCDGDITDBGHDIMQ-UHFFFAOYSA-N
XLogP3.43
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118742471) is 2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC3(CCN(CC4CCCC4)C3=O)CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is CDGDITDBGHDIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.C2HF3O2/c1-15-12-20-18(21-13-15)22-9-6-19(7-10-22)8-11-23(17(19)24)14-16-4-2-3-5-16;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7).
What are the key properties of 2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 442.48 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).