3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide

C31H28F3N3O2 — CID 175337428

IUPAC3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
SMILESNC(=O)c1ccc(Cc2ccccc2)c(Cc2ccccc2)c1N1CCC(Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C31H28F3N3O2/c32-31(33,34)24-12-14-28(36-19-24)39-25-15-16-37(20-25)29-26(30(35)38)13-11-23(17-21-7-3-1-4-8-21)27(29)18-22-9-5-2-6-10-22/h1-14,19,25H,15-18,20H2,(H2,35,38)
InChIKeyXQNOVGPYJCFFMJ-UHFFFAOYSA-N
MW531.58 g/mol
LogP6.04
Rot. Bonds8

About 3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide

3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide (PubChem CID 175337428) has the molecular formula C31H28F3N3O2 and a molecular weight of 531.58 g/mol. Its IUPAC name is 3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
PubChem CID175337428
Molecular FormulaC31H28F3N3O2
Molecular Weight531.58 g/mol
Exact Mass531.21
IUPAC Name3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
SMILESNC(=O)c1ccc(Cc2ccccc2)c(Cc2ccccc2)c1N1CCC(Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C31H28F3N3O2/c32-31(33,34)24-12-14-28(36-19-24)39-25-15-16-37(20-25)29-26(30(35)38)13-11-23(17-21-7-3-1-4-8-21)27(29)18-22-9-5-2-6-10-22/h1-14,19,25H,15-18,20H2,(H2,35,38)
InChIKeyXQNOVGPYJCFFMJ-UHFFFAOYSA-N
XLogP6.04
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide?
The IUPAC name of 3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide (CID 175337428) is 3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for 3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide?
The canonical SMILES for 3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide is NC(=O)c1ccc(Cc2ccccc2)c(Cc2ccccc2)c1N1CCC(Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide?
The InChIKey is XQNOVGPYJCFFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O2/c32-31(33,34)24-12-14-28(36-19-24)39-25-15-16-37(20-25)29-26(30(35)38)13-11-23(17-21-7-3-1-4-8-21)27(29)18-22-9-5-2-6-10-22/h1-14,19,25H,15-18,20H2,(H2,35,38).
What are the key properties of 3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide?
3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide has a molecular weight of 531.58 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibenzyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 175337428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).