8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one

C21H24ClF3N4OS — CID 130201101

IUPAC8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCc1cc(C(F)(F)F)ncc1N1CC2(CCC(c3ccc(Cl)s3)(N(C)C)CC2)NC1=O
InChIInChI=1S/C21H24ClF3N4OS/c1-13-10-15(21(23,24)25)26-11-14(13)29-12-19(27-18(29)30)6-8-20(9-7-19,28(2)3)16-4-5-17(22)31-16/h4-5,10-11H,6-9,12H2,1-3H3,(H,27,30)
InChIKeyWPHYSIBLPMRXHT-UHFFFAOYSA-N
MW472.96 g/mol
LogP5.42
Rot. Bonds3

About 8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one

8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201101) has the molecular formula C21H24ClF3N4OS and a molecular weight of 472.96 g/mol. Its IUPAC name is 8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201101
Molecular FormulaC21H24ClF3N4OS
Molecular Weight472.96 g/mol
Exact Mass472.13
IUPAC Name8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCc1cc(C(F)(F)F)ncc1N1CC2(CCC(c3ccc(Cl)s3)(N(C)C)CC2)NC1=O
InChIInChI=1S/C21H24ClF3N4OS/c1-13-10-15(21(23,24)25)26-11-14(13)29-12-19(27-18(29)30)6-8-20(9-7-19,28(2)3)16-4-5-17(22)31-16/h4-5,10-11H,6-9,12H2,1-3H3,(H,27,30)
InChIKeyWPHYSIBLPMRXHT-UHFFFAOYSA-N
XLogP5.42
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.96
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10807988, Example SC_3216
CID 130201264
US10807988, Example SC_3393
CID 130201444
(2S)-N-(2-chloro-3-pyridinyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636969
(2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636981
1-(5-Chloro-thiophen-2-yl)-3-(4-methyl-pyridin-3-yl)-imidazolidin-2-one
CID 49872052
US10807988, Example SC_3234
CID 130200925
N-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 45268204
4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
CID 45269066
4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
CID 45271558
(2S)-N-(2-chloro-3-pyridinyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 168284319
(2S)-N-(2-chloro-3-pyridinyl)-2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 168285620
(1S,5R)-6-(fluoromethyl)-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 137998363

Frequently Asked Questions

What is the IUPAC name of 8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one (CID 130201101) is 8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one is Cc1cc(C(F)(F)F)ncc1N1CC2(CCC(c3ccc(Cl)s3)(N(C)C)CC2)NC1=O.
What is the InChIKey of 8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is WPHYSIBLPMRXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4OS/c1-13-10-15(21(23,24)25)26-11-14(13)29-12-19(27-18(29)30)6-8-20(9-7-19,28(2)3)16-4-5-17(22)31-16/h4-5,10-11H,6-9,12H2,1-3H3,(H,27,30).
What are the key properties of 8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one?
8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 472.96 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chlorothiophen-2-yl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).