1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one

C26H33F3N6O2 — CID 155922074

IUPAC1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)cn3)CC23CCN(CCC(F)(F)F)CC3)c1
InChIInChI=1S/C26H33F3N6O2/c1-37-22-4-2-3-19(13-22)17-35-24(36)34(23-6-5-20(14-30-23)21-15-31-32-16-21)18-25(35)7-10-33(11-8-25)12-9-26(27,28)29/h2-6,13-14,21,31-32H,7-12,15-18H2,1H3
InChIKeyFHVDRXSNFSOUFP-UHFFFAOYSA-N
MW518.58 g/mol
LogP3.51
Rot. Bonds7

About 1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one

1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922074) has the molecular formula C26H33F3N6O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID155922074
Molecular FormulaC26H33F3N6O2
Molecular Weight518.58 g/mol
Exact Mass518.26
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)cn3)CC23CCN(CCC(F)(F)F)CC3)c1
InChIInChI=1S/C26H33F3N6O2/c1-37-22-4-2-3-19(13-22)17-35-24(36)34(23-6-5-20(14-30-23)21-15-31-32-16-21)18-25(35)7-10-33(11-8-25)12-9-26(27,28)29/h2-6,13-14,21,31-32H,7-12,15-18H2,1H3
InChIKeyFHVDRXSNFSOUFP-UHFFFAOYSA-N
XLogP3.51
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922074) is 1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one is COc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)cn3)CC23CCN(CCC(F)(F)F)CC3)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is FHVDRXSNFSOUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O2/c1-37-22-4-2-3-19(13-22)17-35-24(36)34(23-6-5-20(14-30-23)21-15-31-32-16-21)18-25(35)7-10-33(11-8-25)12-9-26(27,28)29/h2-6,13-14,21,31-32H,7-12,15-18H2,1H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one?
1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 518.58 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).