4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine

C16H23F3N4O3S — CID 174173548

IUPAC4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CC[C@H](N3CCOCC3)C2)C1
InChIInChI=1S/C16H23F3N4O3S/c1-21-14(8-13(20-21)16(17,18)19)27(24,25)23-10-15(11-23)3-2-12(9-15)22-4-6-26-7-5-22/h8,12H,2-7,9-11H2,1H3/t12-/m0/s1
InChIKeyBHHODCXJNKVCPI-LBPRGKRZSA-N
MW408.45 g/mol
LogP1.31
Rot. Bonds3

About 4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine

4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine (PubChem CID 174173548) has the molecular formula C16H23F3N4O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine.

Molecular Properties

Compound Name4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine
PubChem CID174173548
Molecular FormulaC16H23F3N4O3S
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC Name4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CC[C@H](N3CCOCC3)C2)C1
InChIInChI=1S/C16H23F3N4O3S/c1-21-14(8-13(20-21)16(17,18)19)27(24,25)23-10-15(11-23)3-2-12(9-15)22-4-6-26-7-5-22/h8,12H,2-7,9-11H2,1H3/t12-/m0/s1
InChIKeyBHHODCXJNKVCPI-LBPRGKRZSA-N
XLogP1.31
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine?
The IUPAC name of 4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine (CID 174173548) is 4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine.
What is the SMILES notation for 4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine?
The canonical SMILES for 4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine is Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CC[C@H](N3CCOCC3)C2)C1.
What is the InChIKey of 4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine?
The InChIKey is BHHODCXJNKVCPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23F3N4O3S/c1-21-14(8-13(20-21)16(17,18)19)27(24,25)23-10-15(11-23)3-2-12(9-15)22-4-6-26-7-5-22/h8,12H,2-7,9-11H2,1H3/t12-/m0/s1.
What are the key properties of 4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine?
4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine has a molecular weight of 408.45 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine is sourced from PubChem (CID 174173548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).