3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid

C24H21ClFNO3 — CID 122178093

IUPAC3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid
SMILESC[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C24H21ClFNO3/c1-16(19-8-10-22(26)11-9-19)27(15-18-5-2-6-20(12-18)24(29)30)23(28)14-17-4-3-7-21(25)13-17/h2-13,16H,14-15H2,1H3,(H,29,30)/t16-/m1/s1
InChIKeyCQNVMTPBMZUDDB-MRXNPFEDSA-N
MW425.89 g/mol
LogP5.51
Rot. Bonds7

About 3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid

3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 122178093) has the molecular formula C24H21ClFNO3 and a molecular weight of 425.89 g/mol. Its IUPAC name is 3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid
PubChem CID122178093
Molecular FormulaC24H21ClFNO3
Molecular Weight425.89 g/mol
Exact Mass425.12
IUPAC Name3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid
SMILESC[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C24H21ClFNO3/c1-16(19-8-10-22(26)11-9-19)27(15-18-5-2-6-20(12-18)24(29)30)23(28)14-17-4-3-7-21(25)13-17/h2-13,16H,14-15H2,1H3,(H,29,30)/t16-/m1/s1
InChIKeyCQNVMTPBMZUDDB-MRXNPFEDSA-N
XLogP5.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.89
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid (CID 122178093) is 3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid is C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid?
The InChIKey is CQNVMTPBMZUDDB-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H21ClFNO3/c1-16(19-8-10-22(26)11-9-19)27(15-18-5-2-6-20(12-18)24(29)30)23(28)14-17-4-3-7-21(25)13-17/h2-13,16H,14-15H2,1H3,(H,29,30)/t16-/m1/s1.
What are the key properties of 3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid?
3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid has a molecular weight of 425.89 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122178093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).