2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C21H23FN2O4 — CID 30753760

IUPAC2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C21H23FN2O4/c1-14(28-16-10-8-15(22)9-11-16)20(25)24-19-7-3-2-6-18(19)21(26)23-13-17-5-4-12-27-17/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,23,26)(H,24,25)/t14-,17-/m0/s1
InChIKeyBOHBMIDUIFQPOF-YOEHRIQHSA-N
MW386.42 g/mol
LogP3.14
Rot. Bonds7

About 2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 30753760) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID30753760
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C21H23FN2O4/c1-14(28-16-10-8-15(22)9-11-16)20(25)24-19-7-3-2-6-18(19)21(26)23-13-17-5-4-12-27-17/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,23,26)(H,24,25)/t14-,17-/m0/s1
InChIKeyBOHBMIDUIFQPOF-YOEHRIQHSA-N
XLogP3.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415608
2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40746933
2-[2-(4-fluorophenoxy)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133255501
N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide
CID 100532119
2-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 30380376
N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzamide
CID 30393276
2-[[(2R)-2-chloropropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92660378
2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
CID 154795586
2-[(4-fluorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7378690
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 42427343
2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92647201
2-(2-naphthalen-2-yloxybutanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 46771645

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 30753760) is 2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is BOHBMIDUIFQPOF-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-14(28-16-10-8-15(22)9-11-16)20(25)24-19-7-3-2-6-18(19)21(26)23-13-17-5-4-12-27-17/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,23,26)(H,24,25)/t14-,17-/m0/s1.
What are the key properties of 2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 386.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 30753760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).