4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid

C32H30F2N6O4 — CID 140930169

About 4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid

4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid (PubChem CID 140930169) has the molecular formula C32H30F2N6O4 and a molecular weight of 600.63 g/mol. Its IUPAC name is 4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid
• PubChem CID: 140930169
• Molecular Formula: C32H30F2N6O4
• Molecular Weight: 600.63 g/mol
• Exact Mass: 600.23
• IUPAC Name: 4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid
• SMILES: [C-]#[N+]c1cc(N2CCN(c3ccc(C(=O)O)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1
• InChI: InChI=1S/C32H30F2N6O4/c1-35-29-15-26(39-12-10-38(11-13-39)25-5-2-23(3-6-25)31(41)42)7-9-30(29)43-17-22-16-32(44-18-22,19-40-21-36-20-37-40)27-8-4-24(33)14-28(27)34/h2-9,14-15,20-22H,10-13,16-19H2,(H,41,42)/t22-,32+/m1/s1
• InChIKey: UNCXCGUADYGIOY-KCEHZKJRSA-N
• XLogP: 5.14
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.63
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid?

The IUPAC name of 4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid (CID 140930169) is 4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid.

What is the SMILES notation for 4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid?

The canonical SMILES for 4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid is [C-]#[N+]c1cc(N2CCN(c3ccc(C(=O)O)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1.

What is the InChIKey of 4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid?

The InChIKey is UNCXCGUADYGIOY-KCEHZKJRSA-N. The full InChI is InChI=1S/C32H30F2N6O4/c1-35-29-15-26(39-12-10-38(11-13-39)25-5-2-23(3-6-25)31(41)42)7-9-30(29)43-17-22-16-32(44-18-22,19-40-21-36-20-37-40)27-8-4-24(33)14-28(27)34/h2-9,14-15,20-22H,10-13,16-19H2,(H,41,42)/t22-,32+/m1/s1.

What are the key properties of 4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid?

4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid has a molecular weight of 600.63 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-isocyanophenyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 140930169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).