benzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate

C32H33F3N4O4 — CID 16666560

IUPACbenzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCN(c3ccc(C(=O)OCc4ccccc4)cc3)C2)C1
InChIInChI=1S/C32H33F3N4O4/c33-32(34,35)25-8-4-7-24(17-25)30(41)36-18-29(40)37-26-13-15-38(19-26)28-14-16-39(20-28)27-11-9-23(10-12-27)31(42)43-21-22-5-2-1-3-6-22/h1-12,17,26,28H,13-16,18-21H2,(H,36,41)(H,37,40)/t26-,28?/m1/s1
InChIKeyYQQAKKFKDWCLNE-HSLSYKTRSA-N
MW594.63 g/mol
LogP4.26
Rot. Bonds9

About benzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate

benzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate (PubChem CID 16666560) has the molecular formula C32H33F3N4O4 and a molecular weight of 594.63 g/mol. Its IUPAC name is benzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate
PubChem CID16666560
Molecular FormulaC32H33F3N4O4
Molecular Weight594.63 g/mol
Exact Mass594.25
IUPAC Namebenzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCN(c3ccc(C(=O)OCc4ccccc4)cc3)C2)C1
InChIInChI=1S/C32H33F3N4O4/c33-32(34,35)25-8-4-7-24(17-25)30(41)36-18-29(40)37-26-13-15-38(19-26)28-14-16-39(20-28)27-11-9-23(10-12-27)31(42)43-21-22-5-2-1-3-6-22/h1-12,17,26,28H,13-16,18-21H2,(H,36,41)(H,37,40)/t26-,28?/m1/s1
InChIKeyYQQAKKFKDWCLNE-HSLSYKTRSA-N
XLogP4.26
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.63
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate?
The IUPAC name of benzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate (CID 16666560) is benzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for benzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate?
The canonical SMILES for benzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCN(c3ccc(C(=O)OCc4ccccc4)cc3)C2)C1.
What is the InChIKey of benzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate?
The InChIKey is YQQAKKFKDWCLNE-HSLSYKTRSA-N. The full InChI is InChI=1S/C32H33F3N4O4/c33-32(34,35)25-8-4-7-24(17-25)30(41)36-18-29(40)37-26-13-15-38(19-26)28-14-16-39(20-28)27-11-9-23(10-12-27)31(42)43-21-22-5-2-1-3-6-22/h1-12,17,26,28H,13-16,18-21H2,(H,36,41)(H,37,40)/t26-,28?/m1/s1.
What are the key properties of benzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate?
benzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate has a molecular weight of 594.63 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 16666560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).