methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate

C25H24F9NO2 — CID 91259900

IUPACmethyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
SMILESCOC(=O)CC[C@@H]1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H24F9NO2/c1-37-22(36)9-2-15-10-11-35(21(12-15)16-3-5-18(6-4-16)23(26,27)28)14-17-13-19(24(29,30)31)7-8-20(17)25(32,33)34/h3-8,13,15,21H,2,9-12,14H2,1H3/t15-,21+/m1/s1
InChIKeyTYGCTHRAPGPGAU-VFNWGFHPSA-N
MW541.45 g/mol
LogP7.65
Rot. Bonds6

About methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate

methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate (PubChem CID 91259900) has the molecular formula C25H24F9NO2 and a molecular weight of 541.45 g/mol. Its IUPAC name is methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
PubChem CID91259900
Molecular FormulaC25H24F9NO2
Molecular Weight541.45 g/mol
Exact Mass541.17
IUPAC Namemethyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
SMILESCOC(=O)CC[C@@H]1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H24F9NO2/c1-37-22(36)9-2-15-10-11-35(21(12-15)16-3-5-18(6-4-16)23(26,27)28)14-17-13-19(24(29,30)31)7-8-20(17)25(32,33)34/h3-8,13,15,21H,2,9-12,14H2,1H3/t15-,21+/m1/s1
InChIKeyTYGCTHRAPGPGAU-VFNWGFHPSA-N
XLogP7.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate?
The IUPAC name of methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate (CID 91259900) is methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate?
The canonical SMILES for methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate is COC(=O)CC[C@@H]1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate?
The InChIKey is TYGCTHRAPGPGAU-VFNWGFHPSA-N. The full InChI is InChI=1S/C25H24F9NO2/c1-37-22(36)9-2-15-10-11-35(21(12-15)16-3-5-18(6-4-16)23(26,27)28)14-17-13-19(24(29,30)31)7-8-20(17)25(32,33)34/h3-8,13,15,21H,2,9-12,14H2,1H3/t15-,21+/m1/s1.
What are the key properties of methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate?
methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate has a molecular weight of 541.45 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 91259900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).