9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C18H22F3N3O6S — CID 118743823

IUPAC9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(S(=O)(=O)C3CC3)CC2)CN1c1cccnc1
InChIInChI=1S/C16H21N3O4S.C2HF3O2/c20-15-11-23-16(12-19(15)13-2-1-7-17-10-13)5-8-18(9-6-16)24(21,22)14-3-4-14;3-2(4,5)1(6)7/h1-2,7,10,14H,3-6,8-9,11-12H2;(H,6,7)
InChIKeyDTSLHFKZZNHDLL-UHFFFAOYSA-N
MW465.45 g/mol
LogP1.40
Rot. Bonds3

About 9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743823) has the molecular formula C18H22F3N3O6S and a molecular weight of 465.45 g/mol. Its IUPAC name is 9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743823
Molecular FormulaC18H22F3N3O6S
Molecular Weight465.45 g/mol
Exact Mass465.12
IUPAC Name9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(S(=O)(=O)C3CC3)CC2)CN1c1cccnc1
InChIInChI=1S/C16H21N3O4S.C2HF3O2/c20-15-11-23-16(12-19(15)13-2-1-7-17-10-13)5-8-18(9-6-16)24(21,22)14-3-4-14;3-2(4,5)1(6)7/h1-2,7,10,14H,3-6,8-9,11-12H2;(H,6,7)
InChIKeyDTSLHFKZZNHDLL-UHFFFAOYSA-N
XLogP1.40
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 171696964
8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155854448
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155853425
9-(5-fluoropyrimidin-2-yl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97408602
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692911
9-(2-methoxyethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97415941
9-(6-methyl-2-pyridinyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 134073634
9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97396626
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744188
(9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827533
8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane
CID 118745503
8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155837695

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118743823) is 9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COC2(CCN(S(=O)(=O)C3CC3)CC2)CN1c1cccnc1.
What is the InChIKey of 9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is DTSLHFKZZNHDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S.C2HF3O2/c20-15-11-23-16(12-19(15)13-2-1-7-17-10-13)5-8-18(9-6-16)24(21,22)14-3-4-14;3-2(4,5)1(6)7/h1-2,7,10,14H,3-6,8-9,11-12H2;(H,6,7).
What are the key properties of 9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 465.45 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).