8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one

C21H29F3N2O3S — CID 52912128

IUPAC8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
SMILESCC(C)SCC1(O)CCC2(CCN(c3ccc(O[C@@H](C)C(F)(F)F)nc3)C2=O)CC1
InChIInChI=1S/C21H29F3N2O3S/c1-14(2)30-13-20(28)8-6-19(7-9-20)10-11-26(18(19)27)16-4-5-17(25-12-16)29-15(3)21(22,23)24/h4-5,12,14-15,28H,6-11,13H2,1-3H3/t15-,19?,20?/m0/s1
InChIKeyREPWMTFNODTPEE-VMEOHVCESA-N
MW446.54 g/mol
LogP4.58
Rot. Bonds6

About 8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one

8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 52912128) has the molecular formula C21H29F3N2O3S and a molecular weight of 446.54 g/mol. Its IUPAC name is 8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
PubChem CID52912128
Molecular FormulaC21H29F3N2O3S
Molecular Weight446.54 g/mol
Exact Mass446.19
IUPAC Name8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
SMILESCC(C)SCC1(O)CCC2(CCN(c3ccc(O[C@@H](C)C(F)(F)F)nc3)C2=O)CC1
InChIInChI=1S/C21H29F3N2O3S/c1-14(2)30-13-20(28)8-6-19(7-9-20)10-11-26(18(19)27)16-4-5-17(25-12-16)29-15(3)21(22,23)24/h4-5,12,14-15,28H,6-11,13H2,1-3H3/t15-,19?,20?/m0/s1
InChIKeyREPWMTFNODTPEE-VMEOHVCESA-N
XLogP4.58
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one (CID 52912128) is 8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one is CC(C)SCC1(O)CCC2(CCN(c3ccc(O[C@@H](C)C(F)(F)F)nc3)C2=O)CC1.
What is the InChIKey of 8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is REPWMTFNODTPEE-VMEOHVCESA-N. The full InChI is InChI=1S/C21H29F3N2O3S/c1-14(2)30-13-20(28)8-6-19(7-9-20)10-11-26(18(19)27)16-4-5-17(25-12-16)29-15(3)21(22,23)24/h4-5,12,14-15,28H,6-11,13H2,1-3H3/t15-,19?,20?/m0/s1.
What are the key properties of 8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 446.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-(propan-2-ylsulfanylmethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 52912128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).