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

C40H39F6N9O3 — CID 130176781

IUPAC4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnc(C(F)(F)F)n6)c6ccccc6F)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C40H39F6N9O3/c1-3-34(26(2)56)55-37(57)54(25-49-55)31-15-13-30(14-16-31)52-20-18-51(19-21-52)29-11-8-27(9-12-29)28-10-17-35(47-22-28)39(42,43)38(58,32-6-4-5-7-33(32)41)23-53-24-48-36(50-53)40(44,45)46/h4-17,22,24-26,34,56,58H,3,18-21,23H2,1-2H3/t26-,34-,38?/m0/s1
InChIKeyIQOMRJSPOXYPCP-FYPVKSQJSA-N
MW807.80 g/mol
LogP6.18
Rot. Bonds12

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

4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 130176781) has the molecular formula C40H39F6N9O3 and a molecular weight of 807.80 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
PubChem CID130176781
Molecular FormulaC40H39F6N9O3
Molecular Weight807.80 g/mol
Exact Mass807.31
IUPAC Name4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnc(C(F)(F)F)n6)c6ccccc6F)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C40H39F6N9O3/c1-3-34(26(2)56)55-37(57)54(25-49-55)31-15-13-30(14-16-31)52-20-18-51(19-21-52)29-11-8-27(9-12-29)28-10-17-35(47-22-28)39(42,43)38(58,32-6-4-5-7-33(32)41)23-53-24-48-36(50-53)40(44,45)46/h4-17,22,24-26,34,56,58H,3,18-21,23H2,1-2H3/t26-,34-,38?/m0/s1
InChIKeyIQOMRJSPOXYPCP-FYPVKSQJSA-N
XLogP6.18
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.80
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

CID 145964101
CID 145964101
CID 126558469
CID 126558469
CID 16074065
CID 16074065
CID 16074066
CID 16074066
CID 145964284
CID 145964284
CID 145964322
CID 145964322
CID 145964969
CID 145964969
CID 145966128
CID 145966128
CID 145966251
CID 145966251
CID 145966509
CID 145966509
CID 145966652
CID 145966652
CID 145967101
CID 145967101

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (CID 130176781) is 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnc(C(F)(F)F)n6)c6ccccc6F)nc5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The InChIKey is IQOMRJSPOXYPCP-FYPVKSQJSA-N. The full InChI is InChI=1S/C40H39F6N9O3/c1-3-34(26(2)56)55-37(57)54(25-49-55)31-15-13-30(14-16-31)52-20-18-51(19-21-52)29-11-8-27(9-12-29)28-10-17-35(47-22-28)39(42,43)38(58,32-6-4-5-7-33(32)41)23-53-24-48-36(50-53)40(44,45)46/h4-17,22,24-26,34,56,58H,3,18-21,23H2,1-2H3/t26-,34-,38?/m0/s1.
What are the key properties of 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 807.80 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 130176781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).