(1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid

C33H34F3NO4 — CID 162559471

IUPAC(1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid
SMILESCO[C@H](c1cc(COc2ccc3c(c2)[C@]2(C=C[C@@H]2C(=O)O)CCC3)ccc1-c1ccnc(C(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C33H34F3NO4/c1-31(2,3)29(40-4)25-16-20(7-10-24(25)22-12-15-37-28(17-22)33(34,35)36)19-41-23-9-8-21-6-5-13-32(27(21)18-23)14-11-26(32)30(38)39/h7-12,14-18,26,29H,5-6,13,19H2,1-4H3,(H,38,39)/t26-,29-,32+/m1/s1
InChIKeyNVPJSFQAYZGOLG-LIUITUQLSA-N
MW565.63 g/mol
LogP7.92
Rot. Bonds7

About (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid

(1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid (PubChem CID 162559471) has the molecular formula C33H34F3NO4 and a molecular weight of 565.63 g/mol. Its IUPAC name is (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid
PubChem CID162559471
Molecular FormulaC33H34F3NO4
Molecular Weight565.63 g/mol
Exact Mass565.24
IUPAC Name(1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid
SMILESCO[C@H](c1cc(COc2ccc3c(c2)[C@]2(C=C[C@@H]2C(=O)O)CCC3)ccc1-c1ccnc(C(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C33H34F3NO4/c1-31(2,3)29(40-4)25-16-20(7-10-24(25)22-12-15-37-28(17-22)33(34,35)36)19-41-23-9-8-21-6-5-13-32(27(21)18-23)14-11-26(32)30(38)39/h7-12,14-18,26,29H,5-6,13,19H2,1-4H3,(H,38,39)/t26-,29-,32+/m1/s1
InChIKeyNVPJSFQAYZGOLG-LIUITUQLSA-N
XLogP7.92
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid?
The IUPAC name of (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid (CID 162559471) is (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid.
What is the SMILES notation for (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid?
The canonical SMILES for (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid is CO[C@H](c1cc(COc2ccc3c(c2)[C@]2(C=C[C@@H]2C(=O)O)CCC3)ccc1-c1ccnc(C(F)(F)F)c1)C(C)(C)C.
What is the InChIKey of (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid?
The InChIKey is NVPJSFQAYZGOLG-LIUITUQLSA-N. The full InChI is InChI=1S/C33H34F3NO4/c1-31(2,3)29(40-4)25-16-20(7-10-24(25)22-12-15-37-28(17-22)33(34,35)36)19-41-23-9-8-21-6-5-13-32(27(21)18-23)14-11-26(32)30(38)39/h7-12,14-18,26,29H,5-6,13,19H2,1-4H3,(H,38,39)/t26-,29-,32+/m1/s1.
What are the key properties of (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid?
(1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid has a molecular weight of 565.63 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,4'-cyclobut-2-ene]-1'-carboxylic acid is sourced from PubChem (CID 162559471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).