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

C22H20ClF3N4O3S — CID 164725701

IUPAC1-[(2'S,4S,6'R,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)-6'-phenylspiro[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](c4ccccc4)N2C(=O)C(F)(F)F)OC[C@@H](O)c2cc(Cl)sc23)nn1
InChIInChI=1S/C22H20ClF3N4O3S/c1-29-10-14(27-28-29)16-9-21(19-13(7-18(23)34-19)17(31)11-33-21)8-15(12-5-3-2-4-6-12)30(16)20(32)22(24,25)26/h2-7,10,15-17,31H,8-9,11H2,1H3/t15-,16+,17-,21+/m1/s1
InChIKeyOJWXOFHVVCTMHX-WOYCLPQFSA-N
MW512.94 g/mol
LogP4.46
Rot. Bonds2

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

1-[(2'S,4S,6'R,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)-6'-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 164725701) has the molecular formula C22H20ClF3N4O3S and a molecular weight of 512.94 g/mol. Its IUPAC name is 1-[(2'S,4S,6'R,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)-6'-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2'S,4S,6'R,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)-6'-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
PubChem CID164725701
Molecular FormulaC22H20ClF3N4O3S
Molecular Weight512.94 g/mol
Exact Mass512.09
IUPAC Name1-[(2'S,4S,6'R,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)-6'-phenylspiro[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](c4ccccc4)N2C(=O)C(F)(F)F)OC[C@@H](O)c2cc(Cl)sc23)nn1
InChIInChI=1S/C22H20ClF3N4O3S/c1-29-10-14(27-28-29)16-9-21(19-13(7-18(23)34-19)17(31)11-33-21)8-15(12-5-3-2-4-6-12)30(16)20(32)22(24,25)26/h2-7,10,15-17,31H,8-9,11H2,1H3/t15-,16+,17-,21+/m1/s1
InChIKeyOJWXOFHVVCTMHX-WOYCLPQFSA-N
XLogP4.46
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.94
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2'S,4S,6'R,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)-6'-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2'S,4S,6'R,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)-6'-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (CID 164725701) is 1-[(2'S,4S,6'R,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)-6'-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2'S,4S,6'R,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)-6'-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2'S,4S,6'R,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)-6'-phenylspiro[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](c4ccccc4)N2C(=O)C(F)(F)F)OC[C@@H](O)c2cc(Cl)sc23)nn1.
What is the InChIKey of 1-[(2'S,4S,6'R,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)-6'-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The InChIKey is OJWXOFHVVCTMHX-WOYCLPQFSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3S/c1-29-10-14(27-28-29)16-9-21(19-13(7-18(23)34-19)17(31)11-33-21)8-15(12-5-3-2-4-6-12)30(16)20(32)22(24,25)26/h2-7,10,15-17,31H,8-9,11H2,1H3/t15-,16+,17-,21+/m1/s1.
What are the key properties of 1-[(2'S,4S,6'R,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)-6'-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
1-[(2'S,4S,6'R,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)-6'-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone has a molecular weight of 512.94 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'S,4S,6'R,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)-6'-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 164725701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).