7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

C16H22F3N3O2S — CID 168907409

IUPAC7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESC[C@@H](Cc1cnc(C(F)(F)F)nc1)CN1CCC2(CC1)CS(=O)(=O)C2
InChIInChI=1S/C16H22F3N3O2S/c1-12(6-13-7-20-14(21-8-13)16(17,18)19)9-22-4-2-15(3-5-22)10-25(23,24)11-15/h7-8,12H,2-6,9-11H2,1H3/t12-/m0/s1
InChIKeyNKNFSXKYQWDEJN-LBPRGKRZSA-N
MW377.43 g/mol
LogP2.18
Rot. Bonds4

About 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168907409) has the molecular formula C16H22F3N3O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168907409
Molecular FormulaC16H22F3N3O2S
Molecular Weight377.43 g/mol
Exact Mass377.14
IUPAC Name7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESC[C@@H](Cc1cnc(C(F)(F)F)nc1)CN1CCC2(CC1)CS(=O)(=O)C2
InChIInChI=1S/C16H22F3N3O2S/c1-12(6-13-7-20-14(21-8-13)16(17,18)19)9-22-4-2-15(3-5-22)10-25(23,24)11-15/h7-8,12H,2-6,9-11H2,1H3/t12-/m0/s1
InChIKeyNKNFSXKYQWDEJN-LBPRGKRZSA-N
XLogP2.18
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168907409) is 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is C[C@@H](Cc1cnc(C(F)(F)F)nc1)CN1CCC2(CC1)CS(=O)(=O)C2.
What is the InChIKey of 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is NKNFSXKYQWDEJN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22F3N3O2S/c1-12(6-13-7-20-14(21-8-13)16(17,18)19)9-22-4-2-15(3-5-22)10-25(23,24)11-15/h7-8,12H,2-6,9-11H2,1H3/t12-/m0/s1.
What are the key properties of 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 377.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168907409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).