trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C27H43F2NO2 — CID 162761152

IUPACtrans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
SMILESC[C@H](CN1CCC(C(F)F)CC1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C27H43F2NO2/c1-18(17-30-12-9-21(10-13-30)26(28)29)24-7-8-25-20(4-3-11-27(24,25)2)6-5-19-14-22(31)16-23(32)15-19/h5-6,18,21-26,31-32H,3-4,7-17H2,1-2H3/b20-6+/t18-,22-,23-,24-,25+,27-/m1/s1
InChIKeyIBSZFJKPUDZWOK-PGORVDIQSA-N
MW451.64 g/mol
LogP5.57
Rot. Bonds5

About trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 162761152) has the molecular formula C27H43F2NO2 and a molecular weight of 451.64 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
PubChem CID162761152
Molecular FormulaC27H43F2NO2
Molecular Weight451.64 g/mol
Exact Mass451.33
IUPAC Nametrans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
SMILESC[C@H](CN1CCC(C(F)F)CC1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C27H43F2NO2/c1-18(17-30-12-9-21(10-13-30)26(28)29)24-7-8-25-20(4-3-11-27(24,25)2)6-5-19-14-22(31)16-23(32)15-19/h5-6,18,21-26,31-32H,3-4,7-17H2,1-2H3/b20-6+/t18-,22-,23-,24-,25+,27-/m1/s1
InChIKeyIBSZFJKPUDZWOK-PGORVDIQSA-N
XLogP5.57
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 162761258
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 162761153
(1S,3Z)-3-[(2E)-2-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170046446
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 169320072
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 162761230
cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 162761193
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 169320146
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[3-(difluoromethyl)azetidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 162761392
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 169320156
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 162761238
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 162761364
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-(2,2-difluoroethyl)pyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 162761164

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 162761152) is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is C[C@H](CN1CCC(C(F)F)CC1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.
What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
The InChIKey is IBSZFJKPUDZWOK-PGORVDIQSA-N. The full InChI is InChI=1S/C27H43F2NO2/c1-18(17-30-12-9-21(10-13-30)26(28)29)24-7-8-25-20(4-3-11-27(24,25)2)6-5-19-14-22(31)16-23(32)15-19/h5-6,18,21-26,31-32H,3-4,7-17H2,1-2H3/b20-6+/t18-,22-,23-,24-,25+,27-/m1/s1.
What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 451.64 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 162761152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).