1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile

C17H25F3N2O3S — CID 129347116

IUPAC1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(CS(=O)(=O)N2CC[C@H](C(F)(F)F)C3(CCOCC3)C2)CCCC1
InChIInChI=1S/C17H25F3N2O3S/c18-17(19,20)14-3-8-22(12-16(14)6-9-25-10-7-16)26(23,24)13-15(11-21)4-1-2-5-15/h14H,1-10,12-13H2/t14-/m0/s1
InChIKeyHNSRZRFTOMQISX-AWEZNQCLSA-N
MW394.46 g/mol
LogP3.08
Rot. Bonds3

About 1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile

1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile (PubChem CID 129347116) has the molecular formula C17H25F3N2O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile
PubChem CID129347116
Molecular FormulaC17H25F3N2O3S
Molecular Weight394.46 g/mol
Exact Mass394.15
IUPAC Name1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(CS(=O)(=O)N2CC[C@H](C(F)(F)F)C3(CCOCC3)C2)CCCC1
InChIInChI=1S/C17H25F3N2O3S/c18-17(19,20)14-3-8-22(12-16(14)6-9-25-10-7-16)26(23,24)13-15(11-21)4-1-2-5-15/h14H,1-10,12-13H2/t14-/m0/s1
InChIKeyHNSRZRFTOMQISX-AWEZNQCLSA-N
XLogP3.08
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile
CID 129347416
(4-cyanooxan-4-yl)methanesulfonamide
CID 75480673
1-(2,5-dihydropyrrol-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile
CID 175807928
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
CID 128704180
1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine
CID 146149205
1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile
CID 130683227
N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
CID 128854961
N,N-dimethyl-1-(2-propylsulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl)methanamine
CID 87053400
(1-cyanocyclobutyl)methanesulfonyl chloride
CID 75480697
N-[(1-ethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
CID 128682445
(5R)-N-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
CID 129348047
1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile
CID 127996672

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile (CID 129347116) is 1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile is N#CC1(CS(=O)(=O)N2CC[C@H](C(F)(F)F)C3(CCOCC3)C2)CCCC1.
What is the InChIKey of 1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile?
The InChIKey is HNSRZRFTOMQISX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25F3N2O3S/c18-17(19,20)14-3-8-22(12-16(14)6-9-25-10-7-16)26(23,24)13-15(11-21)4-1-2-5-15/h14H,1-10,12-13H2/t14-/m0/s1.
What are the key properties of 1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile?
1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile has a molecular weight of 394.46 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]sulfonylmethyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 129347116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).