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

C17H18ClF3N2OS — CID 164976547

IUPAC2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCC1CC2(CC(C3=NC=C(C(F)(F)F)C3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C17H18ClF3N2OS/c1-9-6-16(15-10(2-3-24-16)4-14(18)25-15)7-13(23-9)12-5-11(8-22-12)17(19,20)21/h4,8-9,13,23H,2-3,5-7H2,1H3
InChIKeyUCKBRQXBUPNQQW-UHFFFAOYSA-N
MW390.86 g/mol
LogP4.60
Rot. Bonds1

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

2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164976547) has the molecular formula C17H18ClF3N2OS and a molecular weight of 390.86 g/mol. Its IUPAC name is 2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164976547
Molecular FormulaC17H18ClF3N2OS
Molecular Weight390.86 g/mol
Exact Mass390.08
IUPAC Name2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCC1CC2(CC(C3=NC=C(C(F)(F)F)C3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C17H18ClF3N2OS/c1-9-6-16(15-10(2-3-24-16)4-14(18)25-15)7-13(23-9)12-5-11(8-22-12)17(19,20)21/h4,8-9,13,23H,2-3,5-7H2,1H3
InChIKeyUCKBRQXBUPNQQW-UHFFFAOYSA-N
XLogP4.60
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.86
LogP ≤ 54.60
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'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 164976547) is 2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is CC1CC2(CC(C3=NC=C(C(F)(F)F)C3)N1)OCCc1cc(Cl)sc12.
What is the InChIKey of 2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is UCKBRQXBUPNQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2OS/c1-9-6-16(15-10(2-3-24-16)4-14(18)25-15)7-13(23-9)12-5-11(8-22-12)17(19,20)21/h4,8-9,13,23H,2-3,5-7H2,1H3.
What are the key properties of 2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 390.86 g/mol, XLogP of 4.60, 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'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164976547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).