[4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

C27H24F2N4O4 — CID 16925739

IUPAC[4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)CC1
InChIInChI=1S/C27H24F2N4O4/c28-21-7-3-19(4-8-21)16-33-17-23(25(30-33)37-18-20-5-9-22(29)10-6-20)26(34)31-11-13-32(14-12-31)27(35)24-2-1-15-36-24/h1-10,15,17H,11-14,16,18H2
InChIKeyGEFIAPPIBILSJN-UHFFFAOYSA-N
MW506.51 g/mol
LogP3.98
Rot. Bonds7

About [4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 16925739) has the molecular formula C27H24F2N4O4 and a molecular weight of 506.51 g/mol. Its IUPAC name is [4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID16925739
Molecular FormulaC27H24F2N4O4
Molecular Weight506.51 g/mol
Exact Mass506.18
IUPAC Name[4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)CC1
InChIInChI=1S/C27H24F2N4O4/c28-21-7-3-19(4-8-21)16-33-17-23(25(30-33)37-18-20-5-9-22(29)10-6-20)26(34)31-11-13-32(14-12-31)27(35)24-2-1-15-36-24/h1-10,15,17H,11-14,16,18H2
InChIKeyGEFIAPPIBILSJN-UHFFFAOYSA-N
XLogP3.98
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 16925739) is [4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(C(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is GEFIAPPIBILSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O4/c28-21-7-3-19(4-8-21)16-33-17-23(25(30-33)37-18-20-5-9-22(29)10-6-20)26(34)31-11-13-32(14-12-31)27(35)24-2-1-15-36-24/h1-10,15,17H,11-14,16,18H2.
What are the key properties of [4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 506.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 16925739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).