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

C17H18ClF3N2OS — CID 165074643

IUPAC(2'S,6'S,7S)-2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](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/t9-,13-,16-/m0/s1
InChIKeyUCKBRQXBUPNQQW-LUFJJVMOSA-N
MW390.86 g/mol
LogP4.60
Rot. Bonds1

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

(2'S,6'S,7S)-2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 165074643) has the molecular formula C17H18ClF3N2OS and a molecular weight of 390.86 g/mol. Its IUPAC name is (2'S,6'S,7S)-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 Name(2'S,6'S,7S)-2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID165074643
Molecular FormulaC17H18ClF3N2OS
Molecular Weight390.86 g/mol
Exact Mass390.08
IUPAC Name(2'S,6'S,7S)-2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](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/t9-,13-,16-/m0/s1
InChIKeyUCKBRQXBUPNQQW-LUFJJVMOSA-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

Analyze (2'S,6'S,7S)-2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] 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 (2'S,6'S,7S)-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'S,6'S,7S)-2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 165074643) is (2'S,6'S,7S)-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'S,6'S,7S)-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'S,6'S,7S)-2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1C[C@@]2(C[C@@H](C3=NC=C(C(F)(F)F)C3)N1)OCCc1cc(Cl)sc12.
What is the InChIKey of (2'S,6'S,7S)-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-LUFJJVMOSA-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/t9-,13-,16-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-[4-(trifluoromethyl)-3H-pyrrol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-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'S,6'S,7S)-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 165074643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).