(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide

C26H23F2N5O4 — CID 67010133

About (2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide

(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide (PubChem CID 67010133) has the molecular formula C26H23F2N5O4 and a molecular weight of 507.50 g/mol. Its IUPAC name is (2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide
• PubChem CID: 67010133
• Molecular Formula: C26H23F2N5O4
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.17
• IUPAC Name: (2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide
• SMILES: O=C(Cn1cncn1)N[C@@H](COCc1ccc(F)cc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H23F2N5O4/c27-19-3-1-18(2-4-19)14-36-15-24(32-25(34)13-33-17-29-16-30-33)26(35)31-21-7-11-23(12-8-21)37-22-9-5-20(28)6-10-22/h1-12,16-17,24H,13-15H2,(H,31,35)(H,32,34)/t24-/m0/s1
• InChIKey: JXIHOGBFZGLADH-DEOSSOPVSA-N
• XLogP: 3.69
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide?

The IUPAC name of (2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide (CID 67010133) is (2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide is O=C(Cn1cncn1)N[C@@H](COCc1ccc(F)cc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1.

What is the InChIKey of (2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide?

The InChIKey is JXIHOGBFZGLADH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23F2N5O4/c27-19-3-1-18(2-4-19)14-36-15-24(32-25(34)13-33-17-29-16-30-33)26(35)31-21-7-11-23(12-8-21)37-22-9-5-20(28)6-10-22/h1-12,16-17,24H,13-15H2,(H,31,35)(H,32,34)/t24-/m0/s1.

What are the key properties of (2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide?

(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide has a molecular weight of 507.50 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide is sourced from PubChem (CID 67010133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).