N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide

C26H28FN3O3 — CID 110158519

IUPACN-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide
SMILESCN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)Cc1cccnc1
InChIInChI=1S/C26H28FN3O3/c1-30(17-18-7-3-2-4-8-18)25-22(29-24(31)13-19-9-6-12-28-16-19)15-23(26(25)32)33-21-11-5-10-20(27)14-21/h2-12,14,16,22-23,25-26,32H,13,15,17H2,1H3,(H,29,31)/t22-,23-,25+,26+/m1/s1
InChIKeyGGLATFIDJQOSNI-OSNGURLVSA-N
MW449.53 g/mol
LogP2.96
Rot. Bonds8

About N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide

N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide (PubChem CID 110158519) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide
PubChem CID110158519
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC NameN-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide
SMILESCN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)Cc1cccnc1
InChIInChI=1S/C26H28FN3O3/c1-30(17-18-7-3-2-4-8-18)25-22(29-24(31)13-19-9-6-12-28-16-19)15-23(26(25)32)33-21-11-5-10-20(27)14-21/h2-12,14,16,22-23,25-26,32H,13,15,17H2,1H3,(H,29,31)/t22-,23-,25+,26+/m1/s1
InChIKeyGGLATFIDJQOSNI-OSNGURLVSA-N
XLogP2.96
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide?
The IUPAC name of N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide (CID 110158519) is N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide?
The canonical SMILES for N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide is CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)Cc1cccnc1.
What is the InChIKey of N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide?
The InChIKey is GGLATFIDJQOSNI-OSNGURLVSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-30(17-18-7-3-2-4-8-18)25-22(29-24(31)13-19-9-6-12-28-16-19)15-23(26(25)32)33-21-11-5-10-20(27)14-21/h2-12,14,16,22-23,25-26,32H,13,15,17H2,1H3,(H,29,31)/t22-,23-,25+,26+/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide?
N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide has a molecular weight of 449.53 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 110158519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).