2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide

C16H14Cl2F2N2O2 — CID 58631125

IUPAC2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@H](O)c1ccc(-c2cccnc2)cc1F)C(Cl)Cl
InChIInChI=1S/C16H14Cl2F2N2O2/c17-15(18)16(24)22-13(7-19)14(23)11-4-3-9(6-12(11)20)10-2-1-5-21-8-10/h1-6,8,13-15,23H,7H2,(H,22,24)/t13-,14-/m1/s1
InChIKeyNJUKRVRPEJLSRU-ZIAGYGMSSA-N
MW375.20 g/mol
LogP3.18
Rot. Bonds6

About 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide

2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide (PubChem CID 58631125) has the molecular formula C16H14Cl2F2N2O2 and a molecular weight of 375.20 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide
PubChem CID58631125
Molecular FormulaC16H14Cl2F2N2O2
Molecular Weight375.20 g/mol
Exact Mass374.04
IUPAC Name2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@H](O)c1ccc(-c2cccnc2)cc1F)C(Cl)Cl
InChIInChI=1S/C16H14Cl2F2N2O2/c17-15(18)16(24)22-13(7-19)14(23)11-4-3-9(6-12(11)20)10-2-1-5-21-8-10/h1-6,8,13-15,23H,7H2,(H,22,24)/t13-,14-/m1/s1
InChIKeyNJUKRVRPEJLSRU-ZIAGYGMSSA-N
XLogP3.18
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 53.18
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
2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide
CID 58631163
2-(2-fluoro-5-pyridin-3-ylphenyl)acetic acid
CID 46315790
2-fluoro-5-pyridin-3-ylbenzoyl chloride
CID 46315592
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-pyridazin-3-ylphenyl)propan-2-yl]acetamide
CID 10150184
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
(1R,2S)-2-amino-2-(4-chloro-2-fluorophenyl)-1-(4-pyridin-3-ylphenyl)ethanol
CID 59446295
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-5-yl)phenyl]propan-2-yl]acetamide
CID 23570499
2-(2-chloro-5-pyridin-3-ylphenyl)acetic acid
CID 166638918
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
CID 58631088
N-(3-fluoro-5-pyridin-3-yl-2-pyridinyl)acetamide
CID 144972463
N-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]ethanamine
CID 54911873

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide (CID 58631125) is 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide is O=C(N[C@H](CF)[C@H](O)c1ccc(-c2cccnc2)cc1F)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide?
The InChIKey is NJUKRVRPEJLSRU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H14Cl2F2N2O2/c17-15(18)16(24)22-13(7-19)14(23)11-4-3-9(6-12(11)20)10-2-1-5-21-8-10/h1-6,8,13-15,23H,7H2,(H,22,24)/t13-,14-/m1/s1.
What are the key properties of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide?
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 375.20 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-(2-fluoro-4-pyridin-3-ylphenyl)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 58631125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).