N-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide

C27H28F2N2O4 — CID 91056133

IUPACN-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide
SMILESCC(=O)Nc1cc(OCC(O)CN2CCC(Oc3ccc(F)c(F)c3)C2)ccc1-c1ccccc1
InChIInChI=1S/C27H28F2N2O4/c1-18(32)30-27-14-21(7-9-24(27)19-5-3-2-4-6-19)34-17-20(33)15-31-12-11-23(16-31)35-22-8-10-25(28)26(29)13-22/h2-10,13-14,20,23,33H,11-12,15-17H2,1H3,(H,30,32)
InChIKeyAWGDXCXURQAZLF-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.48
Rot. Bonds9

About N-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide

N-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide (PubChem CID 91056133) has the molecular formula C27H28F2N2O4 and a molecular weight of 482.53 g/mol. Its IUPAC name is N-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide
PubChem CID91056133
Molecular FormulaC27H28F2N2O4
Molecular Weight482.53 g/mol
Exact Mass482.20
IUPAC NameN-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide
SMILESCC(=O)Nc1cc(OCC(O)CN2CCC(Oc3ccc(F)c(F)c3)C2)ccc1-c1ccccc1
InChIInChI=1S/C27H28F2N2O4/c1-18(32)30-27-14-21(7-9-24(27)19-5-3-2-4-6-19)34-17-20(33)15-31-12-11-23(16-31)35-22-8-10-25(28)26(29)13-22/h2-10,13-14,20,23,33H,11-12,15-17H2,1H3,(H,30,32)
InChIKeyAWGDXCXURQAZLF-UHFFFAOYSA-N
XLogP4.48
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide?
The IUPAC name of N-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide (CID 91056133) is N-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide.
What is the SMILES notation for N-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide?
The canonical SMILES for N-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide is CC(=O)Nc1cc(OCC(O)CN2CCC(Oc3ccc(F)c(F)c3)C2)ccc1-c1ccccc1.
What is the InChIKey of N-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide?
The InChIKey is AWGDXCXURQAZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O4/c1-18(32)30-27-14-21(7-9-24(27)19-5-3-2-4-6-19)34-17-20(33)15-31-12-11-23(16-31)35-22-8-10-25(28)26(29)13-22/h2-10,13-14,20,23,33H,11-12,15-17H2,1H3,(H,30,32).
What are the key properties of N-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide?
N-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide has a molecular weight of 482.53 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-2-phenylphenyl]acetamide is sourced from PubChem (CID 91056133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).