N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide

C29H38FN3O4 — CID 24805004

IUPACN-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide
SMILESCC(=O)NCCOC(c1cccc(F)c1-c1cccc(C)c1)C1CCCN(C(=O)C2CC(N)C(O)C2)C1
InChIInChI=1S/C29H38FN3O4/c1-18-6-3-7-20(14-18)27-23(9-4-10-24(27)30)28(37-13-11-32-19(2)34)21-8-5-12-33(17-21)29(36)22-15-25(31)26(35)16-22/h3-4,6-7,9-10,14,21-22,25-26,28,35H,5,8,11-13,15-17,31H2,1-2H3,(H,32,34)
InChIKeyGUQKZEZNRPQUSP-UHFFFAOYSA-N
MW511.64 g/mol
LogP3.33
Rot. Bonds8

About N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide

N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide (PubChem CID 24805004) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide
PubChem CID24805004
Molecular FormulaC29H38FN3O4
Molecular Weight511.64 g/mol
Exact Mass511.28
IUPAC NameN-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide
SMILESCC(=O)NCCOC(c1cccc(F)c1-c1cccc(C)c1)C1CCCN(C(=O)C2CC(N)C(O)C2)C1
InChIInChI=1S/C29H38FN3O4/c1-18-6-3-7-20(14-18)27-23(9-4-10-24(27)30)28(37-13-11-32-19(2)34)21-8-5-12-33(17-21)29(36)22-15-25(31)26(35)16-22/h3-4,6-7,9-10,14,21-22,25-26,28,35H,5,8,11-13,15-17,31H2,1-2H3,(H,32,34)
InChIKeyGUQKZEZNRPQUSP-UHFFFAOYSA-N
XLogP3.33
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide?
The IUPAC name of N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide (CID 24805004) is N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide?
The canonical SMILES for N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide is CC(=O)NCCOC(c1cccc(F)c1-c1cccc(C)c1)C1CCCN(C(=O)C2CC(N)C(O)C2)C1.
What is the InChIKey of N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide?
The InChIKey is GUQKZEZNRPQUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O4/c1-18-6-3-7-20(14-18)27-23(9-4-10-24(27)30)28(37-13-11-32-19(2)34)21-8-5-12-33(17-21)29(36)22-15-25(31)26(35)16-22/h3-4,6-7,9-10,14,21-22,25-26,28,35H,5,8,11-13,15-17,31H2,1-2H3,(H,32,34).
What are the key properties of N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide?
N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide has a molecular weight of 511.64 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide is sourced from PubChem (CID 24805004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).