2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C18H18ClF3N2OS — CID 163702233

IUPAC2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCC1CC2(CC(c3ccc(C(F)(F)F)nc3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C18H18ClF3N2OS/c1-10-7-17(16-11(4-5-25-17)6-15(19)26-16)8-13(24-10)12-2-3-14(23-9-12)18(20,21)22/h2-3,6,9-10,13,24H,4-5,7-8H2,1H3
InChIKeyKCACJNOXKFAXBY-UHFFFAOYSA-N
MW402.87 g/mol
LogP5.10
Rot. Bonds1

About 2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 163702233) has the molecular formula C18H18ClF3N2OS and a molecular weight of 402.87 g/mol. Its IUPAC name is 2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID163702233
Molecular FormulaC18H18ClF3N2OS
Molecular Weight402.87 g/mol
Exact Mass402.08
IUPAC Name2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCC1CC2(CC(c3ccc(C(F)(F)F)nc3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C18H18ClF3N2OS/c1-10-7-17(16-11(4-5-25-17)6-15(19)26-16)8-13(24-10)12-2-3-14(23-9-12)18(20,21)22/h2-3,6,9-10,13,24H,4-5,7-8H2,1H3
InChIKeyKCACJNOXKFAXBY-UHFFFAOYSA-N
XLogP5.10
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.87
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 163702233) is 2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is CC1CC2(CC(c3ccc(C(F)(F)F)nc3)N1)OCCc1cc(Cl)sc12.
What is the InChIKey of 2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is KCACJNOXKFAXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2OS/c1-10-7-17(16-11(4-5-25-17)6-15(19)26-16)8-13(24-10)12-2-3-14(23-9-12)18(20,21)22/h2-3,6,9-10,13,24H,4-5,7-8H2,1H3.
What are the key properties of 2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 402.87 g/mol, XLogP of 5.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 163702233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).