(2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C16H21F3N4OS — CID 176945724

IUPAC(2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](C3=CN(C)NN3)N1)OCCc1cc(C(F)(F)F)sc12
InChIInChI=1S/C16H21F3N4OS/c1-9-6-15(7-11(20-9)12-8-23(2)22-21-12)14-10(3-4-24-15)5-13(25-14)16(17,18)19/h5,8-9,11,20-22H,3-4,6-7H2,1-2H3/t9-,11-,15-/m0/s1
InChIKeyRAPQFQJZYHRWHD-ZSGNIPIJSA-N
MW374.43 g/mol
LogP2.47
Rot. Bonds1

About (2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

(2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 176945724) has the molecular formula C16H21F3N4OS and a molecular weight of 374.43 g/mol. Its IUPAC name is (2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID176945724
Molecular FormulaC16H21F3N4OS
Molecular Weight374.43 g/mol
Exact Mass374.14
IUPAC Name(2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](C3=CN(C)NN3)N1)OCCc1cc(C(F)(F)F)sc12
InChIInChI=1S/C16H21F3N4OS/c1-9-6-15(7-11(20-9)12-8-23(2)22-21-12)14-10(3-4-24-15)5-13(25-14)16(17,18)19/h5,8-9,11,20-22H,3-4,6-7H2,1-2H3/t9-,11-,15-/m0/s1
InChIKeyRAPQFQJZYHRWHD-ZSGNIPIJSA-N
XLogP2.47
TPSA48.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 176945724) is (2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1C[C@@]2(C[C@@H](C3=CN(C)NN3)N1)OCCc1cc(C(F)(F)F)sc12.
What is the InChIKey of (2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is RAPQFQJZYHRWHD-ZSGNIPIJSA-N. The full InChI is InChI=1S/C16H21F3N4OS/c1-9-6-15(7-11(20-9)12-8-23(2)22-21-12)14-10(3-4-24-15)5-13(25-14)16(17,18)19/h5,8-9,11,20-22H,3-4,6-7H2,1-2H3/t9-,11-,15-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 374.43 g/mol, XLogP of 2.47, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S,7S)-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 176945724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).