2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C41H51F2N9O4 — CID 67121703

IUPAC2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCC(C)C(C(C)OCCCN)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C41H51F2N9O4/c1-29(2)39(30(3)54-20-4-15-44)52-40(53)51(28-47-52)35-8-6-33(7-9-35)48-16-18-49(19-17-48)34-10-12-36(13-11-34)55-23-31-22-41(56-24-31,25-50-27-45-26-46-50)37-14-5-32(42)21-38(37)43/h5-14,21,26-31,39H,4,15-20,22-25,44H2,1-3H3
InChIKeyRIWZVXFCAZWNMG-UHFFFAOYSA-N
MW771.91 g/mol
LogP5.19
Rot. Bonds16

About 2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 67121703) has the molecular formula C41H51F2N9O4 and a molecular weight of 771.91 g/mol. Its IUPAC name is 2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID67121703
Molecular FormulaC41H51F2N9O4
Molecular Weight771.91 g/mol
Exact Mass771.40
IUPAC Name2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCC(C)C(C(C)OCCCN)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C41H51F2N9O4/c1-29(2)39(30(3)54-20-4-15-44)52-40(53)51(28-47-52)35-8-6-33(7-9-35)48-16-18-49(19-17-48)34-10-12-36(13-11-34)55-23-31-22-41(56-24-31,25-50-27-45-26-46-50)37-14-5-32(42)21-38(37)43/h5-14,21,26-31,39H,4,15-20,22-25,44H2,1-3H3
InChIKeyRIWZVXFCAZWNMG-UHFFFAOYSA-N
XLogP5.19
TPSA130.72 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.91
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 67121703) is 2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CC(C)C(C(C)OCCCN)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is RIWZVXFCAZWNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51F2N9O4/c1-29(2)39(30(3)54-20-4-15-44)52-40(53)51(28-47-52)35-8-6-33(7-9-35)48-16-18-49(19-17-48)34-10-12-36(13-11-34)55-23-31-22-41(56-24-31,25-50-27-45-26-46-50)37-14-5-32(42)21-38(37)43/h5-14,21,26-31,39H,4,15-20,22-25,44H2,1-3H3.
What are the key properties of 2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 771.91 g/mol, XLogP of 5.19, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminopropoxy)-4-methylpentan-3-yl]-4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 67121703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).