N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide

C25H28ClNO4 — CID 66869398

IUPACN-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide
SMILESO=C(COCCOCc1ccccc1)N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1
InChIInChI=1S/C25H28ClNO4/c26-22-9-4-8-20(16-22)11-13-25(29)12-5-10-23(17-25)27-24(28)19-31-15-14-30-18-21-6-2-1-3-7-21/h1-4,6-9,16,23,29H,5,10,12,14-15,17-19H2,(H,27,28)/t23-,25+/m0/s1
InChIKeyAPFVXKCPFIDUDS-UKILVPOCSA-N
MW441.96 g/mol
LogP3.71
Rot. Bonds8

About N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide

N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide (PubChem CID 66869398) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide
PubChem CID66869398
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC NameN-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide
SMILESO=C(COCCOCc1ccccc1)N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1
InChIInChI=1S/C25H28ClNO4/c26-22-9-4-8-20(16-22)11-13-25(29)12-5-10-23(17-25)27-24(28)19-31-15-14-30-18-21-6-2-1-3-7-21/h1-4,6-9,16,23,29H,5,10,12,14-15,17-19H2,(H,27,28)/t23-,25+/m0/s1
InChIKeyAPFVXKCPFIDUDS-UKILVPOCSA-N
XLogP3.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide?
The IUPAC name of N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide (CID 66869398) is N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide.
What is the SMILES notation for N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide?
The canonical SMILES for N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide is O=C(COCCOCc1ccccc1)N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1.
What is the InChIKey of N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide?
The InChIKey is APFVXKCPFIDUDS-UKILVPOCSA-N. The full InChI is InChI=1S/C25H28ClNO4/c26-22-9-4-8-20(16-22)11-13-25(29)12-5-10-23(17-25)27-24(28)19-31-15-14-30-18-21-6-2-1-3-7-21/h1-4,6-9,16,23,29H,5,10,12,14-15,17-19H2,(H,27,28)/t23-,25+/m0/s1.
What are the key properties of N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide?
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide has a molecular weight of 441.96 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide is sourced from PubChem (CID 66869398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).