(3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol

C26H30F4N2O3 — CID 53466663

IUPAC(3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ncc(C(F)(F)F)cc1F)OC31CCOCC1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C26H30F4N2O3/c1-13(2)21-19-20(18-16(32-21)10-24(3,4)11-17(18)33)25(5-7-34-8-6-25)35-23(19)22-15(27)9-14(12-31-22)26(28,29)30/h9,12-13,17,23,33H,5-8,10-11H2,1-4H3/t17-,23-/m0/s1
InChIKeyJXEDLPSILVHFLT-SBUREZEXSA-N
MW494.53 g/mol
LogP5.89
Rot. Bonds2

About (3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol

(3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol (PubChem CID 53466663) has the molecular formula C26H30F4N2O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is (3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol.

Molecular Properties

Compound Name(3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
PubChem CID53466663
Molecular FormulaC26H30F4N2O3
Molecular Weight494.53 g/mol
Exact Mass494.22
IUPAC Name(3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ncc(C(F)(F)F)cc1F)OC31CCOCC1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C26H30F4N2O3/c1-13(2)21-19-20(18-16(32-21)10-24(3,4)11-17(18)33)25(5-7-34-8-6-25)35-23(19)22-15(27)9-14(12-31-22)26(28,29)30/h9,12-13,17,23,33H,5-8,10-11H2,1-4H3/t17-,23-/m0/s1
InChIKeyJXEDLPSILVHFLT-SBUREZEXSA-N
XLogP5.89
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol 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 (3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol?
The IUPAC name of (3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol (CID 53466663) is (3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol.
What is the SMILES notation for (3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol?
The canonical SMILES for (3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol is CC(C)c1nc2c(c3c1[C@@H](c1ncc(C(F)(F)F)cc1F)OC31CCOCC1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of (3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol?
The InChIKey is JXEDLPSILVHFLT-SBUREZEXSA-N. The full InChI is InChI=1S/C26H30F4N2O3/c1-13(2)21-19-20(18-16(32-21)10-24(3,4)11-17(18)33)25(5-7-34-8-6-25)35-23(19)22-15(27)9-14(12-31-22)26(28,29)30/h9,12-13,17,23,33H,5-8,10-11H2,1-4H3/t17-,23-/m0/s1.
What are the key properties of (3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol?
(3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol has a molecular weight of 494.53 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol is sourced from PubChem (CID 53466663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).