2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide

C23H23F3N2O3 — CID 163379593

IUPAC2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OC(C)c3ccccc3C(F)(F)F)cc2c1C(=O)N[C@@H]1CCNC1
InChIInChI=1S/C23H23F3N2O3/c1-13(17-5-3-4-6-19(17)23(24,25)26)30-16-7-8-20-18(11-16)21(14(2)31-20)22(29)28-15-9-10-27-12-15/h3-8,11,13,15,27H,9-10,12H2,1-2H3,(H,28,29)/t13?,15-/m1/s1
InChIKeyBXGNNFLZNKRQRR-AWKYBWMHSA-N
MW432.44 g/mol
LogP4.99
Rot. Bonds5

About 2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide

2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide (PubChem CID 163379593) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide
PubChem CID163379593
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OC(C)c3ccccc3C(F)(F)F)cc2c1C(=O)N[C@@H]1CCNC1
InChIInChI=1S/C23H23F3N2O3/c1-13(17-5-3-4-6-19(17)23(24,25)26)30-16-7-8-20-18(11-16)21(14(2)31-20)22(29)28-15-9-10-27-12-15/h3-8,11,13,15,27H,9-10,12H2,1-2H3,(H,28,29)/t13?,15-/m1/s1
InChIKeyBXGNNFLZNKRQRR-AWKYBWMHSA-N
XLogP4.99
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide (CID 163379593) is 2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide is Cc1oc2ccc(OC(C)c3ccccc3C(F)(F)F)cc2c1C(=O)N[C@@H]1CCNC1.
What is the InChIKey of 2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide?
The InChIKey is BXGNNFLZNKRQRR-AWKYBWMHSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-13(17-5-3-4-6-19(17)23(24,25)26)30-16-7-8-20-18(11-16)21(14(2)31-20)22(29)28-15-9-10-27-12-15/h3-8,11,13,15,27H,9-10,12H2,1-2H3,(H,28,29)/t13?,15-/m1/s1.
What are the key properties of 2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide?
2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide has a molecular weight of 432.44 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163379593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).