6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C59H61F9N10O4 — CID 155200464

IUPAC6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@H](F)c5nncn5CCn5cnnc5CC5(c6cccc(N7Cc8c(cc(CN9C[C@@H](C)C[C@@H](CO)C9)cc8C(F)(F)F)C7=O)c6)COC5)CC4)c2)C3=O)CCC1(F)F
InChIInChI=1S/C59H61F9N10O4/c1-35-15-39(30-79)27-74(23-35)26-38-17-45-46(49(19-38)59(66,67)68)28-77(53(45)80)42-7-3-5-40(20-42)55(31-82-32-55)22-50-71-69-33-75(50)13-14-76-34-70-72-52(76)51(60)56(9-10-56)41-6-4-8-43(21-41)78-29-47-44(54(78)81)16-37(18-48(47)58(63,64)65)25-73-12-11-57(61,62)36(2)24-73/h3-8,16-21,33-36,39,51,79H,9-15,22-32H2,1-2H3/t35-,36?,39+,51+/m0/s1
InChIKeyJIBKWVAWLCEBMF-VHABFEFNSA-N
MW1145.18 g/mol
LogP10.11
Rot. Bonds16

About 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155200464) has the molecular formula C59H61F9N10O4 and a molecular weight of 1145.18 g/mol. Its IUPAC name is 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155200464
Molecular FormulaC59H61F9N10O4
Molecular Weight1145.18 g/mol
Exact Mass1144.47
IUPAC Name6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@H](F)c5nncn5CCn5cnnc5CC5(c6cccc(N7Cc8c(cc(CN9C[C@@H](C)C[C@@H](CO)C9)cc8C(F)(F)F)C7=O)c6)COC5)CC4)c2)C3=O)CCC1(F)F
InChIInChI=1S/C59H61F9N10O4/c1-35-15-39(30-79)27-74(23-35)26-38-17-45-46(49(19-38)59(66,67)68)28-77(53(45)80)42-7-3-5-40(20-42)55(31-82-32-55)22-50-71-69-33-75(50)13-14-76-34-70-72-52(76)51(60)56(9-10-56)41-6-4-8-43(21-41)78-29-47-44(54(78)81)16-37(18-48(47)58(63,64)65)25-73-12-11-57(61,62)36(2)24-73/h3-8,16-21,33-36,39,51,79H,9-15,22-32H2,1-2H3/t35-,36?,39+,51+/m0/s1
InChIKeyJIBKWVAWLCEBMF-VHABFEFNSA-N
XLogP10.11
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.18
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155200464) is 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@H](F)c5nncn5CCn5cnnc5CC5(c6cccc(N7Cc8c(cc(CN9C[C@@H](C)C[C@@H](CO)C9)cc8C(F)(F)F)C7=O)c6)COC5)CC4)c2)C3=O)CCC1(F)F.
What is the InChIKey of 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is JIBKWVAWLCEBMF-VHABFEFNSA-N. The full InChI is InChI=1S/C59H61F9N10O4/c1-35-15-39(30-79)27-74(23-35)26-38-17-45-46(49(19-38)59(66,67)68)28-77(53(45)80)42-7-3-5-40(20-42)55(31-82-32-55)22-50-71-69-33-75(50)13-14-76-34-70-72-52(76)51(60)56(9-10-56)41-6-4-8-43(21-41)78-29-47-44(54(78)81)16-37(18-48(47)58(63,64)65)25-73-12-11-57(61,62)36(2)24-73/h3-8,16-21,33-36,39,51,79H,9-15,22-32H2,1-2H3/t35-,36?,39+,51+/m0/s1.
What are the key properties of 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 1145.18 g/mol, XLogP of 10.11, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(S)-fluoro-[4-[2-[3-[[3-[3-[5-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]methyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155200464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).