[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

C25H26F7N3O — CID 10186185

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCN1CCN(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26F7N3O/c1-33-8-10-34(11-9-33)22-6-7-35(15-21(22)16-2-4-20(26)5-3-16)23(36)17-12-18(24(27,28)29)14-19(13-17)25(30,31)32/h2-5,12-14,21-22H,6-11,15H2,1H3
InChIKeyNTDHCKSZBFQTJJ-UHFFFAOYSA-N
MW517.49 g/mol
LogP5.11
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 10186185) has the molecular formula C25H26F7N3O and a molecular weight of 517.49 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID10186185
Molecular FormulaC25H26F7N3O
Molecular Weight517.49 g/mol
Exact Mass517.20
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCN1CCN(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26F7N3O/c1-33-8-10-34(11-9-33)22-6-7-35(15-21(22)16-2-4-20(26)5-3-16)23(36)17-12-18(24(27,28)29)14-19(13-17)25(30,31)32/h2-5,12-14,21-22H,6-11,15H2,1H3
InChIKeyNTDHCKSZBFQTJJ-UHFFFAOYSA-N
XLogP5.11
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 55.11
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]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 10186185) is [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is CN1CCN(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2c2ccc(F)cc2)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is NTDHCKSZBFQTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F7N3O/c1-33-8-10-34(11-9-33)22-6-7-35(15-21(22)16-2-4-20(26)5-3-16)23(36)17-12-18(24(27,28)29)14-19(13-17)25(30,31)32/h2-5,12-14,21-22H,6-11,15H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 517.49 g/mol, XLogP of 5.11, 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]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 10186185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).