(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C25H27N3O2 — CID 118383903

IUPAC(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESC[C@@]1(C(=O)NCc2ccccn2)CCN(Cc2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C25H27N3O2/c1-25(24(29)27-17-21-9-5-6-14-26-21)13-15-28(19-25)18-20-8-7-12-23(16-20)30-22-10-3-2-4-11-22/h2-12,14,16H,13,15,17-19H2,1H3,(H,27,29)/t25-/m1/s1
InChIKeyYDLKDRWWVNCUIS-RUZDIDTESA-N
MW401.51 g/mol
LogP4.40
Rot. Bonds7

About (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 118383903) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID118383903
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESC[C@@]1(C(=O)NCc2ccccn2)CCN(Cc2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C25H27N3O2/c1-25(24(29)27-17-21-9-5-6-14-26-21)13-15-28(19-25)18-20-8-7-12-23(16-20)30-22-10-3-2-4-11-22/h2-12,14,16H,13,15,17-19H2,1H3,(H,27,29)/t25-/m1/s1
InChIKeyYDLKDRWWVNCUIS-RUZDIDTESA-N
XLogP4.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 118383903) is (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is C[C@@]1(C(=O)NCc2ccccn2)CCN(Cc2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is YDLKDRWWVNCUIS-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27N3O2/c1-25(24(29)27-17-21-9-5-6-14-26-21)13-15-28(19-25)18-20-8-7-12-23(16-20)30-22-10-3-2-4-11-22/h2-12,14,16H,13,15,17-19H2,1H3,(H,27,29)/t25-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 118383903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).