4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide

C29H20F5N3O2 — CID 21294773

IUPAC4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)N1CC(c2ccc(F)cc2)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C29H20F5N3O2/c30-21-10-4-18(5-11-21)26-17-37(36-27(26)19-6-12-22(31)13-7-19)28(38)35-23-2-1-3-25(16-23)39-24-14-8-20(9-15-24)29(32,33)34/h1-16,26H,17H2,(H,35,38)
InChIKeyJRXQUZFYBUTBMI-UHFFFAOYSA-N
MW537.49 g/mol
LogP7.81
Rot. Bonds5

About 4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide

4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 21294773) has the molecular formula C29H20F5N3O2 and a molecular weight of 537.49 g/mol. Its IUPAC name is 4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID21294773
Molecular FormulaC29H20F5N3O2
Molecular Weight537.49 g/mol
Exact Mass537.15
IUPAC Name4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)N1CC(c2ccc(F)cc2)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C29H20F5N3O2/c30-21-10-4-18(5-11-21)26-17-37(36-27(26)19-6-12-22(31)13-7-19)28(38)35-23-2-1-3-25(16-23)39-24-14-8-20(9-15-24)29(32,33)34/h1-16,26H,17H2,(H,35,38)
InChIKeyJRXQUZFYBUTBMI-UHFFFAOYSA-N
XLogP7.81
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 21294773) is 4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)N1CC(c2ccc(F)cc2)C(c2ccc(F)cc2)=N1.
What is the InChIKey of 4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is JRXQUZFYBUTBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F5N3O2/c30-21-10-4-18(5-11-21)26-17-37(36-27(26)19-6-12-22(31)13-7-19)28(38)35-23-2-1-3-25(16-23)39-24-14-8-20(9-15-24)29(32,33)34/h1-16,26H,17H2,(H,35,38).
What are the key properties of 4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide?
4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 537.49 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 21294773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).