methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate

C27H32F3N3O3 — CID 25326160

IUPACmethyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)Cc2cccc(C(F)(F)F)c2)CN1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32F3N3O3/c1-36-26(35)24-16-22(31-25(34)15-20-8-5-9-21(14-20)27(28,29)30)18-33(24)23-10-12-32(13-11-23)17-19-6-3-2-4-7-19/h2-9,14,22-24H,10-13,15-18H2,1H3,(H,31,34)/t22-,24+/m1/s1
InChIKeyHLGPDGVDKISWAY-VWNXMTODSA-N
MW503.57 g/mol
LogP3.64
Rot. Bonds7

About methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate (PubChem CID 25326160) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate
PubChem CID25326160
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Namemethyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)Cc2cccc(C(F)(F)F)c2)CN1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32F3N3O3/c1-36-26(35)24-16-22(31-25(34)15-20-8-5-9-21(14-20)27(28,29)30)18-33(24)23-10-12-32(13-11-23)17-19-6-3-2-4-7-19/h2-9,14,22-24H,10-13,15-18H2,1H3,(H,31,34)/t22-,24+/m1/s1
InChIKeyHLGPDGVDKISWAY-VWNXMTODSA-N
XLogP3.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate (CID 25326160) is methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)Cc2cccc(C(F)(F)F)c2)CN1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is HLGPDGVDKISWAY-VWNXMTODSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-36-26(35)24-16-22(31-25(34)15-20-8-5-9-21(14-20)27(28,29)30)18-33(24)23-10-12-32(13-11-23)17-19-6-3-2-4-7-19/h2-9,14,22-24H,10-13,15-18H2,1H3,(H,31,34)/t22-,24+/m1/s1.
What are the key properties of methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 503.57 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 25326160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).