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

C31H31F6N3O — CID 18001177

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCc1ccc(C2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C31H31F6N3O/c1-21-7-9-22(10-8-21)27-20-40(29(41)23-17-24(30(32,33)34)19-25(18-23)31(35,36)37)12-11-28(27)39-15-13-38(14-16-39)26-5-3-2-4-6-26/h2-10,17-19,27-28H,11-16,20H2,1H3
InChIKeyJSDRETCBRAMLMU-UHFFFAOYSA-N
MW575.60 g/mol
LogP6.85
Rot. Bonds4

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

[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 18001177) has the molecular formula C31H31F6N3O and a molecular weight of 575.60 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID18001177
Molecular FormulaC31H31F6N3O
Molecular Weight575.60 g/mol
Exact Mass575.24
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCc1ccc(C2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C31H31F6N3O/c1-21-7-9-22(10-8-21)27-20-40(29(41)23-17-24(30(32,33)34)19-25(18-23)31(35,36)37)12-11-28(27)39-15-13-38(14-16-39)26-5-3-2-4-6-26/h2-10,17-19,27-28H,11-16,20H2,1H3
InChIKeyJSDRETCBRAMLMU-UHFFFAOYSA-N
XLogP6.85
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87993067
[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde
CID 139998659
[3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone
CID 87993023
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 10210889
4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid
CID 91592236
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 87992818
1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]pyrrolidin-3-one
CID 10163079
[3,5-bis(trifluoromethyl)phenyl]-[(3R,4S)-3-(4-fluorophenyl)-4-morpholin-4-ylpiperidin-1-yl]methanone
CID 131724168
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-morpholin-4-ylphenyl)-4-phenylpiperidin-1-yl]methanone
CID 87992886
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 87993218
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone
CID 10120192
[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 10055178

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone (CID 18001177) is [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone is Cc1ccc(C2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is JSDRETCBRAMLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N3O/c1-21-7-9-22(10-8-21)27-20-40(29(41)23-17-24(30(32,33)34)19-25(18-23)31(35,36)37)12-11-28(27)39-15-13-38(14-16-39)26-5-3-2-4-6-26/h2-10,17-19,27-28H,11-16,20H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 575.60 g/mol, XLogP of 6.85, 4 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-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 18001177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).