2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide

C22H25Cl2FN2O2 — CID 77465563

IUPAC2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide
SMILESO=C(NC(CF)C(O)c1ccc(-c2ccc(CN3CCCC3)cc2)cc1)C(Cl)Cl
InChIInChI=1S/C22H25Cl2FN2O2/c23-21(24)22(29)26-19(13-25)20(28)18-9-7-17(8-10-18)16-5-3-15(4-6-16)14-27-11-1-2-12-27/h3-10,19-21,28H,1-2,11-14H2,(H,26,29)
InChIKeyGNUFDJLQFRRPQE-UHFFFAOYSA-N
MW439.36 g/mol
LogP4.24
Rot. Bonds8

About 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide

2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide (PubChem CID 77465563) has the molecular formula C22H25Cl2FN2O2 and a molecular weight of 439.36 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide
PubChem CID77465563
Molecular FormulaC22H25Cl2FN2O2
Molecular Weight439.36 g/mol
Exact Mass438.13
IUPAC Name2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide
SMILESO=C(NC(CF)C(O)c1ccc(-c2ccc(CN3CCCC3)cc2)cc1)C(Cl)Cl
InChIInChI=1S/C22H25Cl2FN2O2/c23-21(24)22(29)26-19(13-25)20(28)18-9-7-17(8-10-18)16-5-3-15(4-6-16)14-27-11-1-2-12-27/h3-10,19-21,28H,1-2,11-14H2,(H,26,29)
InChIKeyGNUFDJLQFRRPQE-UHFFFAOYSA-N
XLogP4.24
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 58631081
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide
CID 78105315
4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid
CID 58631113
N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 142806653
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,3,4-thiadiazol-2-yl)phenyl]propan-2-yl]acetamide
CID 10172443
N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 88924293
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide
CID 58631139
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-5-yl)phenyl]propan-2-yl]acetamide
CID 23570499
2,2-dichloro-N-[1-[4-(6-chloropyridazin-3-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide
CID 23570506
N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 123867789
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-pyridazin-3-ylphenyl)propan-2-yl]acetamide
CID 10150184
2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 123506839

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide (CID 77465563) is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide is O=C(NC(CF)C(O)c1ccc(-c2ccc(CN3CCCC3)cc2)cc1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide?
The InChIKey is GNUFDJLQFRRPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2FN2O2/c23-21(24)22(29)26-19(13-25)20(28)18-9-7-17(8-10-18)16-5-3-15(4-6-16)14-27-11-1-2-12-27/h3-10,19-21,28H,1-2,11-14H2,(H,26,29).
What are the key properties of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide?
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide has a molecular weight of 439.36 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 77465563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).