1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone

C19H20ClF3N4O2S — CID 164725536

IUPAC1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESCn1cc([C@@H]2C[C@]3(C[C@H](C4CC4)N2C(=O)C(F)(F)F)OCCc2cc(Cl)sc23)nn1
InChIInChI=1S/C19H20ClF3N4O2S/c1-26-9-12(24-25-26)14-8-18(16-11(4-5-29-18)6-15(20)30-16)7-13(10-2-3-10)27(14)17(28)19(21,22)23/h6,9-10,13-14H,2-5,7-8H2,1H3/t13-,14+,18+/m1/s1
InChIKeyONIFNXXPSROBOG-GLJUWKHASA-N
MW460.91 g/mol
LogP4.00
Rot. Bonds2

About 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone

1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 164725536) has the molecular formula C19H20ClF3N4O2S and a molecular weight of 460.91 g/mol. Its IUPAC name is 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
PubChem CID164725536
Molecular FormulaC19H20ClF3N4O2S
Molecular Weight460.91 g/mol
Exact Mass460.09
IUPAC Name1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESCn1cc([C@@H]2C[C@]3(C[C@H](C4CC4)N2C(=O)C(F)(F)F)OCCc2cc(Cl)sc23)nn1
InChIInChI=1S/C19H20ClF3N4O2S/c1-26-9-12(24-25-26)14-8-18(16-11(4-5-29-18)6-15(20)30-16)7-13(10-2-3-10)27(14)17(28)19(21,22)23/h6,9-10,13-14H,2-5,7-8H2,1H3/t13-,14+,18+/m1/s1
InChIKeyONIFNXXPSROBOG-GLJUWKHASA-N
XLogP4.00
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (CID 164725536) is 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is Cn1cc([C@@H]2C[C@]3(C[C@H](C4CC4)N2C(=O)C(F)(F)F)OCCc2cc(Cl)sc23)nn1.
What is the InChIKey of 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The InChIKey is ONIFNXXPSROBOG-GLJUWKHASA-N. The full InChI is InChI=1S/C19H20ClF3N4O2S/c1-26-9-12(24-25-26)14-8-18(16-11(4-5-29-18)6-15(20)30-16)7-13(10-2-3-10)27(14)17(28)19(21,22)23/h6,9-10,13-14H,2-5,7-8H2,1H3/t13-,14+,18+/m1/s1.
What are the key properties of 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone has a molecular weight of 460.91 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 164725536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).