2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

C28H28ClFN2O4 — CID 46885309

IUPAC2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
SMILESO=C(COc1cccc(F)c1C(=O)N1CCCC1c1cccc(Cl)c1)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C28H28ClFN2O4/c29-21-10-4-9-20(16-21)24-12-6-14-32(24)28(35)27-23(30)11-5-13-25(27)36-18-26(34)31-22(17-33)15-19-7-2-1-3-8-19/h1-5,7-11,13,16,22,24,33H,6,12,14-15,17-18H2,(H,31,34)/t22-,24?/m0/s1
InChIKeyPOWQJNPMHKBCKE-OWJIYDKWSA-N
MW510.99 g/mol
LogP4.55
Rot. Bonds9

About 2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 46885309) has the molecular formula C28H28ClFN2O4 and a molecular weight of 510.99 g/mol. Its IUPAC name is 2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
PubChem CID46885309
Molecular FormulaC28H28ClFN2O4
Molecular Weight510.99 g/mol
Exact Mass510.17
IUPAC Name2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
SMILESO=C(COc1cccc(F)c1C(=O)N1CCCC1c1cccc(Cl)c1)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C28H28ClFN2O4/c29-21-10-4-9-20(16-21)24-12-6-14-32(24)28(35)27-23(30)11-5-13-25(27)36-18-26(34)31-22(17-33)15-19-7-2-1-3-8-19/h1-5,7-11,13,16,22,24,33H,6,12,14-15,17-18H2,(H,31,34)/t22-,24?/m0/s1
InChIKeyPOWQJNPMHKBCKE-OWJIYDKWSA-N
XLogP4.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The IUPAC name of 2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 46885309) is 2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is O=C(COc1cccc(F)c1C(=O)N1CCCC1c1cccc(Cl)c1)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of 2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The InChIKey is POWQJNPMHKBCKE-OWJIYDKWSA-N. The full InChI is InChI=1S/C28H28ClFN2O4/c29-21-10-4-9-20(16-21)24-12-6-14-32(24)28(35)27-23(30)11-5-13-25(27)36-18-26(34)31-22(17-33)15-19-7-2-1-3-8-19/h1-5,7-11,13,16,22,24,33H,6,12,14-15,17-18H2,(H,31,34)/t22-,24?/m0/s1.
What are the key properties of 2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 510.99 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-fluorophenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 46885309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).