4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid

C23H19ClFNO3 — CID 58905338

IUPAC4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)ccc1Cc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H19ClFNO3/c1-14(16-5-7-17(8-6-16)23(28)29)26-22(27)21-13-19(24)10-9-18(21)11-15-3-2-4-20(25)12-15/h2-10,12-14H,11H2,1H3,(H,26,27)(H,28,29)/t14-/m0/s1
InChIKeyWIIMYONQFMPGLW-AWEZNQCLSA-N
MW411.86 g/mol
LogP5.26
Rot. Bonds6

About 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid (PubChem CID 58905338) has the molecular formula C23H19ClFNO3 and a molecular weight of 411.86 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid
PubChem CID58905338
Molecular FormulaC23H19ClFNO3
Molecular Weight411.86 g/mol
Exact Mass411.10
IUPAC Name4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)ccc1Cc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H19ClFNO3/c1-14(16-5-7-17(8-6-16)23(28)29)26-22(27)21-13-19(24)10-9-18(21)11-15-3-2-4-20(25)12-15/h2-10,12-14H,11H2,1H3,(H,26,27)(H,28,29)/t14-/m0/s1
InChIKeyWIIMYONQFMPGLW-AWEZNQCLSA-N
XLogP5.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid (CID 58905338) is 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(Cl)ccc1Cc1cccc(F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid?
The InChIKey is WIIMYONQFMPGLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19ClFNO3/c1-14(16-5-7-17(8-6-16)23(28)29)26-22(27)21-13-19(24)10-9-18(21)11-15-3-2-4-20(25)12-15/h2-10,12-14H,11H2,1H3,(H,26,27)(H,28,29)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid has a molecular weight of 411.86 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenyl)methyl]benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58905338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).