2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C44H50F3N9O3 — CID 130195089

IUPAC2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCCCO[C@@H](C)[C@H](CC)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6ncnc6C)c6cccc(F)c6)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C44H50F3N9O3/c1-5-7-25-59-31(3)40(6-2)56-42(57)54(30-51-56)39-18-16-38(17-19-39)53-23-21-52(22-24-53)37-14-11-33(12-15-37)34-13-20-41(48-27-34)44(46,47)43(58,28-55-32(4)49-29-50-55)35-9-8-10-36(45)26-35/h8-20,26-27,29-31,40,58H,5-7,21-25,28H2,1-4H3/t31-,40-,43?/m0/s1
InChIKeyDEHJGKZPJIZBLR-IXTMRZBESA-N
MW809.94 g/mol
LogP7.30
Rot. Bonds16

About 2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 130195089) has the molecular formula C44H50F3N9O3 and a molecular weight of 809.94 g/mol. Its IUPAC name is 2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID130195089
Molecular FormulaC44H50F3N9O3
Molecular Weight809.94 g/mol
Exact Mass809.40
IUPAC Name2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCCCO[C@@H](C)[C@H](CC)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6ncnc6C)c6cccc(F)c6)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C44H50F3N9O3/c1-5-7-25-59-31(3)40(6-2)56-42(57)54(30-51-56)39-18-16-38(17-19-39)53-23-21-52(22-24-53)37-14-11-33(12-15-37)34-13-20-41(48-27-34)44(46,47)43(58,28-55-32(4)49-29-50-55)35-9-8-10-36(45)26-35/h8-20,26-27,29-31,40,58H,5-7,21-25,28H2,1-4H3/t31-,40-,43?/m0/s1
InChIKeyDEHJGKZPJIZBLR-IXTMRZBESA-N
XLogP7.30
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.94
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 130195089) is 2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCCCO[C@@H](C)[C@H](CC)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6ncnc6C)c6cccc(F)c6)nc5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is DEHJGKZPJIZBLR-IXTMRZBESA-N. The full InChI is InChI=1S/C44H50F3N9O3/c1-5-7-25-59-31(3)40(6-2)56-42(57)54(30-51-56)39-18-16-38(17-19-39)53-23-21-52(22-24-53)37-14-11-33(12-15-37)34-13-20-41(48-27-34)44(46,47)43(58,28-55-32(4)49-29-50-55)35-9-8-10-36(45)26-35/h8-20,26-27,29-31,40,58H,5-7,21-25,28H2,1-4H3/t31-,40-,43?/m0/s1.
What are the key properties of 2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 809.94 g/mol, XLogP of 7.30, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-butoxypentan-3-yl]-4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 130195089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).