(2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one

C19H18ClF3N4O3S — CID 164725564

IUPAC(2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
SMILESCn1cc([C@@H]2C[C@]3(C[C@H](C4CC4)N2C(=O)C(F)(F)F)OCC(=O)c2cc(Cl)sc23)nn1
InChIInChI=1S/C19H18ClF3N4O3S/c1-26-7-11(24-25-26)13-6-18(16-10(4-15(20)31-16)14(28)8-30-18)5-12(9-2-3-9)27(13)17(29)19(21,22)23/h4,7,9,12-13H,2-3,5-6,8H2,1H3/t12-,13+,18+/m1/s1
InChIKeyAHWATUMVLPCBSR-VBHSOAQHSA-N
MW474.89 g/mol
LogP3.64
Rot. Bonds2

About (2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one

(2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one (PubChem CID 164725564) has the molecular formula C19H18ClF3N4O3S and a molecular weight of 474.89 g/mol. Its IUPAC name is (2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one.

Molecular Properties

Compound Name(2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
PubChem CID164725564
Molecular FormulaC19H18ClF3N4O3S
Molecular Weight474.89 g/mol
Exact Mass474.07
IUPAC Name(2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
SMILESCn1cc([C@@H]2C[C@]3(C[C@H](C4CC4)N2C(=O)C(F)(F)F)OCC(=O)c2cc(Cl)sc23)nn1
InChIInChI=1S/C19H18ClF3N4O3S/c1-26-7-11(24-25-26)13-6-18(16-10(4-15(20)31-16)14(28)8-30-18)5-12(9-2-3-9)27(13)17(29)19(21,22)23/h4,7,9,12-13H,2-3,5-6,8H2,1H3/t12-,13+,18+/m1/s1
InChIKeyAHWATUMVLPCBSR-VBHSOAQHSA-N
XLogP3.64
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The IUPAC name of (2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one (CID 164725564) is (2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one.
What is the SMILES notation for (2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The canonical SMILES for (2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one is Cn1cc([C@@H]2C[C@]3(C[C@H](C4CC4)N2C(=O)C(F)(F)F)OCC(=O)c2cc(Cl)sc23)nn1.
What is the InChIKey of (2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The InChIKey is AHWATUMVLPCBSR-VBHSOAQHSA-N. The full InChI is InChI=1S/C19H18ClF3N4O3S/c1-26-7-11(24-25-26)13-6-18(16-10(4-15(20)31-16)14(28)8-30-18)5-12(9-2-3-9)27(13)17(29)19(21,22)23/h4,7,9,12-13H,2-3,5-6,8H2,1H3/t12-,13+,18+/m1/s1.
What are the key properties of (2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
(2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one has a molecular weight of 474.89 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S)-2'-chloro-2-cyclopropyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one is sourced from PubChem (CID 164725564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).