[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone

C25H27F6N3O — CID 57402249

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone
SMILESCN1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C25H27F6N3O/c1-32-9-11-33(12-10-32)22-7-8-34(16-21(22)17-5-3-2-4-6-17)23(35)18-13-19(24(26,27)28)15-20(14-18)25(29,30)31/h2-6,13-15,21-22H,7-12,16H2,1H3/t21-,22-/m1/s1
InChIKeySVAYRKLDOZPACO-FGZHOGPDSA-N
MW499.50 g/mol
LogP4.97
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone (PubChem CID 57402249) has the molecular formula C25H27F6N3O and a molecular weight of 499.50 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone
PubChem CID57402249
Molecular FormulaC25H27F6N3O
Molecular Weight499.50 g/mol
Exact Mass499.21
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone
SMILESCN1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C25H27F6N3O/c1-32-9-11-33(12-10-32)22-7-8-34(16-21(22)17-5-3-2-4-6-17)23(35)18-13-19(24(26,27)28)15-20(14-18)25(29,30)31/h2-6,13-15,21-22H,7-12,16H2,1H3/t21-,22-/m1/s1
InChIKeySVAYRKLDOZPACO-FGZHOGPDSA-N
XLogP4.97
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone (CID 57402249) is [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone is CN1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone?
The InChIKey is SVAYRKLDOZPACO-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H27F6N3O/c1-32-9-11-33(12-10-32)22-7-8-34(16-21(22)17-5-3-2-4-6-17)23(35)18-13-19(24(26,27)28)15-20(14-18)25(29,30)31/h2-6,13-15,21-22H,7-12,16H2,1H3/t21-,22-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone has a molecular weight of 499.50 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 57402249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).