(2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide

C22H28FNO3 — CID 118730009

IUPAC(2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide
SMILESCC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)c(F)c1
InChIInChI=1S/C22H28FNO3/c1-4-15(2)14-27-18-10-11-19(20(23)12-18)21(13-25)24-22(26)16(3)17-8-6-5-7-9-17/h5-12,15-16,21,25H,4,13-14H2,1-3H3,(H,24,26)/t15-,16-,21-/m0/s1
InChIKeyBOUSYVRMDABSNL-QYWGDWMGSA-N
MW373.47 g/mol
LogP4.20
Rot. Bonds9

About (2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide

(2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide (PubChem CID 118730009) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide
PubChem CID118730009
Molecular FormulaC22H28FNO3
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Name(2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide
SMILESCC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)c(F)c1
InChIInChI=1S/C22H28FNO3/c1-4-15(2)14-27-18-10-11-19(20(23)12-18)21(13-25)24-22(26)16(3)17-8-6-5-7-9-17/h5-12,15-16,21,25H,4,13-14H2,1-3H3,(H,24,26)/t15-,16-,21-/m0/s1
InChIKeyBOUSYVRMDABSNL-QYWGDWMGSA-N
XLogP4.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide (CID 118730009) is (2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide is CC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)c(F)c1.
What is the InChIKey of (2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide?
The InChIKey is BOUSYVRMDABSNL-QYWGDWMGSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-4-15(2)14-27-18-10-11-19(20(23)12-18)21(13-25)24-22(26)16(3)17-8-6-5-7-9-17/h5-12,15-16,21,25H,4,13-14H2,1-3H3,(H,24,26)/t15-,16-,21-/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide?
(2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide has a molecular weight of 373.47 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[2-fluoro-4-[(2S)-2-methylbutoxy]phenyl]-2-hydroxyethyl]-2-phenylpropanamide is sourced from PubChem (CID 118730009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).