tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite

C97H114F19N3O9S — CID 158255335

IUPACtris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite
SMILESCSF.C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(CC1CCN([C@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1.C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(CC1CCN([C@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1.C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(CC1CCN([C@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1
InChIInChI=1S/3C32H37F6NO3.CH3FS/c3*1-18(30(40)41)29(22-4-5-22)23-6-3-21-7-9-25(42-28(21)16-23)15-20-11-13-39(14-12-20)19(2)26-17-24(31(33,34)35)8-10-27(26)32(36,37)38;1-3-2/h3*3,6,8,10,16-20,22,25,29H,4-5,7,9,11-15H2,1-2H3,(H,40,41);1H3/t3*18-,19+,25?,29-;/m000./s1
InChIKeyGHFGIAINFRIRNA-FSZOPSFHSA-N
MW1859.02 g/mol
LogP26.72
Rot. Bonds24

About tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite

tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite (PubChem CID 158255335) has the molecular formula C97H114F19N3O9S and a molecular weight of 1859.02 g/mol. Its IUPAC name is tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite.

Molecular Properties

Compound Nametris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite
PubChem CID158255335
Molecular FormulaC97H114F19N3O9S
Molecular Weight1859.02 g/mol
Exact Mass1857.80
IUPAC Nametris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite
SMILESCSF.C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(CC1CCN([C@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1.C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(CC1CCN([C@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1.C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(CC1CCN([C@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1
InChIInChI=1S/3C32H37F6NO3.CH3FS/c3*1-18(30(40)41)29(22-4-5-22)23-6-3-21-7-9-25(42-28(21)16-23)15-20-11-13-39(14-12-20)19(2)26-17-24(31(33,34)35)8-10-27(26)32(36,37)38;1-3-2/h3*3,6,8,10,16-20,22,25,29H,4-5,7,9,11-15H2,1-2H3,(H,40,41);1H3/t3*18-,19+,25?,29-;/m000./s1
InChIKeyGHFGIAINFRIRNA-FSZOPSFHSA-N
XLogP26.72
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001859.02
LogP ≤ 526.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite?
The IUPAC name of tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite (CID 158255335) is tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite.
What is the SMILES notation for tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite?
The canonical SMILES for tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite is CSF.C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(CC1CCN([C@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1.C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(CC1CCN([C@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1.C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(CC1CCN([C@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1.
What is the InChIKey of tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite?
The InChIKey is GHFGIAINFRIRNA-FSZOPSFHSA-N. The full InChI is InChI=1S/3C32H37F6NO3.CH3FS/c3*1-18(30(40)41)29(22-4-5-22)23-6-3-21-7-9-25(42-28(21)16-23)15-20-11-13-39(14-12-20)19(2)26-17-24(31(33,34)35)8-10-27(26)32(36,37)38;1-3-2/h3*3,6,8,10,16-20,22,25,29H,4-5,7,9,11-15H2,1-2H3,(H,40,41);1H3/t3*18-,19+,25?,29-;/m000./s1.
What are the key properties of tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite?
tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite has a molecular weight of 1859.02 g/mol, XLogP of 26.72, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite is sourced from PubChem (CID 158255335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).