N-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide

C17H23ClFNO3 — CID 133122080

IUPACN-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide
SMILESCOc1c(F)cc([C@H]2C[C@@H](NC(C)=O)C[C@@H](C(C)C)O2)cc1Cl
InChIInChI=1S/C17H23ClFNO3/c1-9(2)15-7-12(20-10(3)21)8-16(23-15)11-5-13(18)17(22-4)14(19)6-11/h5-6,9,12,15-16H,7-8H2,1-4H3,(H,20,21)/t12-,15-,16+/m0/s1
InChIKeyOAUDJQMVBJAGCC-VBNZEHGJSA-N
MW343.83 g/mol
LogP3.87
Rot. Bonds4

About N-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide

N-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide (PubChem CID 133122080) has the molecular formula C17H23ClFNO3 and a molecular weight of 343.83 g/mol. Its IUPAC name is N-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide
PubChem CID133122080
Molecular FormulaC17H23ClFNO3
Molecular Weight343.83 g/mol
Exact Mass343.14
IUPAC NameN-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide
SMILESCOc1c(F)cc([C@H]2C[C@@H](NC(C)=O)C[C@@H](C(C)C)O2)cc1Cl
InChIInChI=1S/C17H23ClFNO3/c1-9(2)15-7-12(20-10(3)21)8-16(23-15)11-5-13(18)17(22-4)14(19)6-11/h5-6,9,12,15-16H,7-8H2,1-4H3,(H,20,21)/t12-,15-,16+/m0/s1
InChIKeyOAUDJQMVBJAGCC-VBNZEHGJSA-N
XLogP3.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide?
The IUPAC name of N-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide (CID 133122080) is N-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide?
The canonical SMILES for N-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide is COc1c(F)cc([C@H]2C[C@@H](NC(C)=O)C[C@@H](C(C)C)O2)cc1Cl.
What is the InChIKey of N-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide?
The InChIKey is OAUDJQMVBJAGCC-VBNZEHGJSA-N. The full InChI is InChI=1S/C17H23ClFNO3/c1-9(2)15-7-12(20-10(3)21)8-16(23-15)11-5-13(18)17(22-4)14(19)6-11/h5-6,9,12,15-16H,7-8H2,1-4H3,(H,20,21)/t12-,15-,16+/m0/s1.
What are the key properties of N-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide?
N-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide has a molecular weight of 343.83 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,6S)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-propan-2-yloxan-4-yl]acetamide is sourced from PubChem (CID 133122080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).