N-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C25H27N3O3 — CID 118473447

IUPACN-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(Oc4ccncc4)cc3)C2)cc1
InChIInChI=1S/C25H27N3O3/c1-18(27-19(2)29)20-3-7-22(8-4-20)31-25-13-16-28(17-25)21-5-9-23(10-6-21)30-24-11-14-26-15-12-24/h3-12,14-15,18,25H,13,16-17H2,1-2H3,(H,27,29)/t18-,25?/m0/s1
InChIKeyMUNBLJOAYPUZCB-CPFIQGLUSA-N
MW417.51 g/mol
LogP4.73
Rot. Bonds7

About N-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 118473447) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID118473447
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(Oc4ccncc4)cc3)C2)cc1
InChIInChI=1S/C25H27N3O3/c1-18(27-19(2)29)20-3-7-22(8-4-20)31-25-13-16-28(17-25)21-5-9-23(10-6-21)30-24-11-14-26-15-12-24/h3-12,14-15,18,25H,13,16-17H2,1-2H3,(H,27,29)/t18-,25?/m0/s1
InChIKeyMUNBLJOAYPUZCB-CPFIQGLUSA-N
XLogP4.73
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 118473447) is N-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(Oc4ccncc4)cc3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is MUNBLJOAYPUZCB-CPFIQGLUSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-18(27-19(2)29)20-3-7-22(8-4-20)31-25-13-16-28(17-25)21-5-9-23(10-6-21)30-24-11-14-26-15-12-24/h3-12,14-15,18,25H,13,16-17H2,1-2H3,(H,27,29)/t18-,25?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 118473447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).