4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid

C25H21FN4O3 — CID 155516871

IUPAC4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H21FN4O3/c1-16(18-9-11-20(12-10-18)25(32)33)27-24(31)23-22(19-5-3-2-4-6-19)28-29-30(23)15-17-7-13-21(26)14-8-17/h2-14,16H,15H2,1H3,(H,27,31)(H,32,33)/t16-/m0/s1
InChIKeyJDFFKDWEDYDDOG-INIZCTEOSA-N
MW444.47 g/mol
LogP4.32
Rot. Bonds7

About 4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155516871) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID155516871
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H21FN4O3/c1-16(18-9-11-20(12-10-18)25(32)33)27-24(31)23-22(19-5-3-2-4-6-19)28-29-30(23)15-17-7-13-21(26)14-8-17/h2-14,16H,15H2,1H3,(H,27,31)(H,32,33)/t16-/m0/s1
InChIKeyJDFFKDWEDYDDOG-INIZCTEOSA-N
XLogP4.32
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid (CID 155516871) is 4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccc(F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is JDFFKDWEDYDDOG-INIZCTEOSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-16(18-9-11-20(12-10-18)25(32)33)27-24(31)23-22(19-5-3-2-4-6-19)28-29-30(23)15-17-7-13-21(26)14-8-17/h2-14,16H,15H2,1H3,(H,27,31)(H,32,33)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 444.47 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155516871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).