(3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H23F3N4O2 — CID 95867938

IUPAC(3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)c1cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)nc(C(F)(F)F)n1
InChIInChI=1S/C17H23F3N4O2/c1-10(2)11-7-13(23-15(22-11)17(18,19)20)24-5-3-16(4-6-24)8-12(14(25)26)21-9-16/h7,10,12,21H,3-6,8-9H2,1-2H3,(H,25,26)/t12-/m0/s1
InChIKeyCAJNFIMQEDKQQX-LBPRGKRZSA-N
MW372.39 g/mol
LogP2.65
Rot. Bonds3

About (3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95867938) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is (3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95867938
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name(3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)c1cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)nc(C(F)(F)F)n1
InChIInChI=1S/C17H23F3N4O2/c1-10(2)11-7-13(23-15(22-11)17(18,19)20)24-5-3-16(4-6-24)8-12(14(25)26)21-9-16/h7,10,12,21H,3-6,8-9H2,1-2H3,(H,25,26)/t12-/m0/s1
InChIKeyCAJNFIMQEDKQQX-LBPRGKRZSA-N
XLogP2.65
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95867938) is (3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(C)c1cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)nc(C(F)(F)F)n1.
What is the InChIKey of (3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is CAJNFIMQEDKQQX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-10(2)11-7-13(23-15(22-11)17(18,19)20)24-5-3-16(4-6-24)8-12(14(25)26)21-9-16/h7,10,12,21H,3-6,8-9H2,1-2H3,(H,25,26)/t12-/m0/s1.
What are the key properties of (3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 372.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95867938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).