4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane

C41H54F2N8O3 — CID 143323438

About 4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane

4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane (PubChem CID 143323438) has the molecular formula C41H54F2N8O3 and a molecular weight of 744.93 g/mol. Its IUPAC name is 4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane
• PubChem CID: 143323438
• Molecular Formula: C41H54F2N8O3
• Molecular Weight: 744.93 g/mol
• Exact Mass: 744.43
• IUPAC Name: 4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane
• SMILES: CC.CC[C@@H](C)[C@H](CC)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H](CO)CC(Cn5cncn5)c5ccc(F)cc5F)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C39H48F2N8O3.C2H6/c1-4-28(3)38(5-2)49-39(51)48(27-44-49)34-9-7-32(8-10-34)45-16-18-46(19-17-45)33-11-13-35(14-12-33)52-24-29(23-50)20-30(22-47-26-42-25-43-47)36-15-6-31(40)21-37(36)41;1-2/h6-15,21,25-30,38,50H,4-5,16-20,22-24H2,1-3H3;1-2H3/t28-,29-,30?,38+;/m1./s1
• InChIKey: PLWMQVMZFZVCLB-FRLQAHQOSA-N
• XLogP: 7.12
• TPSA: 106.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.93
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane?

The IUPAC name of 4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane (CID 143323438) is 4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane.

What is the SMILES notation for 4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane?

The canonical SMILES for 4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane is CC.CC[C@@H](C)[C@H](CC)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H](CO)CC(Cn5cncn5)c5ccc(F)cc5F)cc4)CC3)cc2)c1=O.

What is the InChIKey of 4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane?

The InChIKey is PLWMQVMZFZVCLB-FRLQAHQOSA-N. The full InChI is InChI=1S/C39H48F2N8O3.C2H6/c1-4-28(3)38(5-2)49-39(51)48(27-44-49)34-9-7-32(8-10-34)45-16-18-46(19-17-45)33-11-13-35(14-12-33)52-24-29(23-50)20-30(22-47-26-42-25-43-47)36-15-6-31(40)21-37(36)41;1-2/h6-15,21,25-30,38,50H,4-5,16-20,22-24H2,1-3H3;1-2H3/t28-,29-,30?,38+;/m1./s1.

What are the key properties of 4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane?

4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane has a molecular weight of 744.93 g/mol, XLogP of 7.12, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[(2R)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S,4R)-4-methylhexan-3-yl]-1,2,4-triazol-3-one;ethane is sourced from PubChem (CID 143323438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).