2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide

C16H16ClFN2O2 — CID 58631163

IUPAC2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide
SMILESO=C(CCl)N[C@H](CF)[C@H](O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C16H16ClFN2O2/c17-8-15(21)20-14(9-18)16(22)12-5-3-11(4-6-12)13-2-1-7-19-10-13/h1-7,10,14,16,22H,8-9H2,(H,20,21)/t14-,16-/m1/s1
InChIKeyDQTFWNQAALYGRR-GDBMZVCRSA-N
MW322.77 g/mol
LogP2.48
Rot. Bonds6

About 2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide

2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide (PubChem CID 58631163) has the molecular formula C16H16ClFN2O2 and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide
PubChem CID58631163
Molecular FormulaC16H16ClFN2O2
Molecular Weight322.77 g/mol
Exact Mass322.09
IUPAC Name2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide
SMILESO=C(CCl)N[C@H](CF)[C@H](O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C16H16ClFN2O2/c17-8-15(21)20-14(9-18)16(22)12-5-3-11(4-6-12)13-2-1-7-19-10-13/h1-7,10,14,16,22H,8-9H2,(H,20,21)/t14-,16-/m1/s1
InChIKeyDQTFWNQAALYGRR-GDBMZVCRSA-N
XLogP2.48
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.48
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

2-chloro-N-[3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]propanamide
CID 23570546
N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide
CID 23570597
(1R,2S)-2-amino-3-fluoro-1-(4-pyridin-3-ylphenyl)propan-1-ol
CID 71050048
2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CID 14597706
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide
CID 58631125
N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 88924293
2-(methylamino)-N-[1-(4-pyridin-3-ylphenyl)ethyl]acetamide
CID 120704866
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-pyridazin-3-ylphenyl)propan-2-yl]acetamide
CID 10150184
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-2-ylphenyl)propan-2-yl]acetamide
CID 58631087
2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide
CID 23570548
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 86695391
2-amino-2-(4-pyridin-3-ylphenyl)acetic acid
CID 77129112

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide (CID 58631163) is 2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide is O=C(CCl)N[C@H](CF)[C@H](O)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide?
The InChIKey is DQTFWNQAALYGRR-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H16ClFN2O2/c17-8-15(21)20-14(9-18)16(22)12-5-3-11(4-6-12)13-2-1-7-19-10-13/h1-7,10,14,16,22H,8-9H2,(H,20,21)/t14-,16-/m1/s1.
What are the key properties of 2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide?
2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide has a molecular weight of 322.77 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 58631163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).