[1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

C28H31F3N4O — CID 146641556

IUPAC[1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc(C(F)(F)F)cc1)CC2)N1CCCCC1
InChIInChI=1S/C28H31F3N4O/c29-28(30,31)21-11-9-20(10-12-21)15-16-32-22-13-14-25-24(19-22)26(27(36)34-17-5-2-6-18-34)33-35(25)23-7-3-1-4-8-23/h1,3-4,7-12,22,32H,2,5-6,13-19H2
InChIKeyZYAKNHQYFXTTHK-UHFFFAOYSA-N
MW496.58 g/mol
LogP5.21
Rot. Bonds6

About [1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

[1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 146641556) has the molecular formula C28H31F3N4O and a molecular weight of 496.58 g/mol. Its IUPAC name is [1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
PubChem CID146641556
Molecular FormulaC28H31F3N4O
Molecular Weight496.58 g/mol
Exact Mass496.24
IUPAC Name[1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc(C(F)(F)F)cc1)CC2)N1CCCCC1
InChIInChI=1S/C28H31F3N4O/c29-28(30,31)21-11-9-20(10-12-21)15-16-32-22-13-14-25-24(19-22)26(27(36)34-17-5-2-6-18-34)33-35(25)23-7-3-1-4-8-23/h1,3-4,7-12,22,32H,2,5-6,13-19H2
InChIKeyZYAKNHQYFXTTHK-UHFFFAOYSA-N
XLogP5.21
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (CID 146641556) is [1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is O=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc(C(F)(F)F)cc1)CC2)N1CCCCC1.
What is the InChIKey of [1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is ZYAKNHQYFXTTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O/c29-28(30,31)21-11-9-20(10-12-21)15-16-32-22-13-14-25-24(19-22)26(27(36)34-17-5-2-6-18-34)33-35(25)23-7-3-1-4-8-23/h1,3-4,7-12,22,32H,2,5-6,13-19H2.
What are the key properties of [1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
[1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 496.58 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 146641556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).