(5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene

C36H42F12O2 — CID 90179735

IUPAC(5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene
SMILESCCCC1=CC[C@@H](C2=CC=C(C3=C[C@@H](F)C(C(F)(F)OC4CC(F)C([C@@H]5CC(F)=C(C(F)(F)OC(F)(F)F)C(F)C5)[C@@H](F)C4)CC3)CC2)CC1
InChIInChI=1S/C36H42F12O2/c1-2-3-19-4-6-20(7-5-19)21-8-10-22(11-9-21)23-12-13-26(27(37)14-23)34(42,43)49-25-17-28(38)32(29(39)18-25)24-15-30(40)33(31(41)16-24)35(44,45)50-36(46,47)48/h4,8,10,14,20,24-30,32H,2-3,5-7,9,11-13,15-18H2,1H3/t20-,24+,25?,26?,27-,28+,29?,30?,32?/m1/s1
InChIKeyYGBDNIBOHTVVLB-OOKUERATSA-N
MW734.71 g/mol
LogP12.00
Rot. Bonds10

About (5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene

(5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene (PubChem CID 90179735) has the molecular formula C36H42F12O2 and a molecular weight of 734.71 g/mol. Its IUPAC name is (5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene.

Molecular Properties

Compound Name(5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene
PubChem CID90179735
Molecular FormulaC36H42F12O2
Molecular Weight734.71 g/mol
Exact Mass734.30
IUPAC Name(5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene
SMILESCCCC1=CC[C@@H](C2=CC=C(C3=C[C@@H](F)C(C(F)(F)OC4CC(F)C([C@@H]5CC(F)=C(C(F)(F)OC(F)(F)F)C(F)C5)[C@@H](F)C4)CC3)CC2)CC1
InChIInChI=1S/C36H42F12O2/c1-2-3-19-4-6-20(7-5-19)21-8-10-22(11-9-21)23-12-13-26(27(37)14-23)34(42,43)49-25-17-28(38)32(29(39)18-25)24-15-30(40)33(31(41)16-24)35(44,45)50-36(46,47)48/h4,8,10,14,20,24-30,32H,2-3,5-7,9,11-13,15-18H2,1H3/t20-,24+,25?,26?,27-,28+,29?,30?,32?/m1/s1
InChIKeyYGBDNIBOHTVVLB-OOKUERATSA-N
XLogP12.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.71
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene?
The IUPAC name of (5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene (CID 90179735) is (5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene.
What is the SMILES notation for (5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene?
The canonical SMILES for (5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene is CCCC1=CC[C@@H](C2=CC=C(C3=C[C@@H](F)C(C(F)(F)OC4CC(F)C([C@@H]5CC(F)=C(C(F)(F)OC(F)(F)F)C(F)C5)[C@@H](F)C4)CC3)CC2)CC1.
What is the InChIKey of (5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene?
The InChIKey is YGBDNIBOHTVVLB-OOKUERATSA-N. The full InChI is InChI=1S/C36H42F12O2/c1-2-3-19-4-6-20(7-5-19)21-8-10-22(11-9-21)23-12-13-26(27(37)14-23)34(42,43)49-25-17-28(38)32(29(39)18-25)24-15-30(40)33(31(41)16-24)35(44,45)50-36(46,47)48/h4,8,10,14,20,24-30,32H,2-3,5-7,9,11-13,15-18H2,1H3/t20-,24+,25?,26?,27-,28+,29?,30?,32?/m1/s1.
What are the key properties of (5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene?
(5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene has a molecular weight of 734.71 g/mol, XLogP of 12.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene is sourced from PubChem (CID 90179735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).