3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid

C29H24FNO3 — CID 122178094

IUPAC3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid
SMILESC[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C29H24FNO3/c1-20(22-13-15-27(30)16-14-22)31(19-21-7-5-12-26(17-21)29(33)34)28(32)25-11-6-10-24(18-25)23-8-3-2-4-9-23/h2-18,20H,19H2,1H3,(H,33,34)/t20-/m1/s1
InChIKeyUKNBYUUTRWZTLF-HXUWFJFHSA-N
MW453.51 g/mol
LogP6.59
Rot. Bonds7

About 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid

3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid (PubChem CID 122178094) has the molecular formula C29H24FNO3 and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid
PubChem CID122178094
Molecular FormulaC29H24FNO3
Molecular Weight453.51 g/mol
Exact Mass453.17
IUPAC Name3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid
SMILESC[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C29H24FNO3/c1-20(22-13-15-27(30)16-14-22)31(19-21-7-5-12-26(17-21)29(33)34)28(32)25-11-6-10-24(18-25)23-8-3-2-4-9-23/h2-18,20H,19H2,1H3,(H,33,34)/t20-/m1/s1
InChIKeyUKNBYUUTRWZTLF-HXUWFJFHSA-N
XLogP6.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid (CID 122178094) is 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid is C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid?
The InChIKey is UKNBYUUTRWZTLF-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H24FNO3/c1-20(22-13-15-27(30)16-14-22)31(19-21-7-5-12-26(17-21)29(33)34)28(32)25-11-6-10-24(18-25)23-8-3-2-4-9-23/h2-18,20H,19H2,1H3,(H,33,34)/t20-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid?
3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid has a molecular weight of 453.51 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122178094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).