1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol

C22H21F6N3O — CID 11419718

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol
SMILESCCCc1c(CNc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cnn1-c1ccccc1
InChIInChI=1S/C22H21F6N3O/c1-2-6-19-15(14-30-31(19)18-7-4-3-5-8-18)13-29-17-11-9-16(10-12-17)20(32,21(23,24)25)22(26,27)28/h3-5,7-12,14,29,32H,2,6,13H2,1H3
InChIKeyAYKIGVTYRVVMJT-UHFFFAOYSA-N
MW457.42 g/mol
LogP5.75
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol (PubChem CID 11419718) has the molecular formula C22H21F6N3O and a molecular weight of 457.42 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol
PubChem CID11419718
Molecular FormulaC22H21F6N3O
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol
SMILESCCCc1c(CNc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cnn1-c1ccccc1
InChIInChI=1S/C22H21F6N3O/c1-2-6-19-15(14-30-31(19)18-7-4-3-5-8-18)13-29-17-11-9-16(10-12-17)20(32,21(23,24)25)22(26,27)28/h3-5,7-12,14,29,32H,2,6,13H2,1H3
InChIKeyAYKIGVTYRVVMJT-UHFFFAOYSA-N
XLogP5.75
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol (CID 11419718) is 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol is CCCc1c(CNc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cnn1-c1ccccc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol?
The InChIKey is AYKIGVTYRVVMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N3O/c1-2-6-19-15(14-30-31(19)18-7-4-3-5-8-18)13-29-17-11-9-16(10-12-17)20(32,21(23,24)25)22(26,27)28/h3-5,7-12,14,29,32H,2,6,13H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol has a molecular weight of 457.42 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol is sourced from PubChem (CID 11419718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).