[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde

C26H27F6N3O4S — CID 139998659

IUPAC[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde
SMILESCc1ccc(C2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2N2CCN(S(=O)(=O)C=O)CC2)cc1
InChIInChI=1S/C26H27F6N3O4S/c1-17-2-4-18(5-3-17)22-15-34(7-6-23(22)33-8-10-35(11-9-33)40(38,39)16-36)24(37)19-12-20(25(27,28)29)14-21(13-19)26(30,31)32/h2-5,12-14,16,22-23H,6-11,15H2,1H3
InChIKeyXMZVHWNHKAYVNC-UHFFFAOYSA-N
MW591.57 g/mol
LogP4.17
Rot. Bonds5

About [4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde

[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde (PubChem CID 139998659) has the molecular formula C26H27F6N3O4S and a molecular weight of 591.57 g/mol. Its IUPAC name is [4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde.

Molecular Properties

Compound Name[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde
PubChem CID139998659
Molecular FormulaC26H27F6N3O4S
Molecular Weight591.57 g/mol
Exact Mass591.16
IUPAC Name[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde
SMILESCc1ccc(C2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2N2CCN(S(=O)(=O)C=O)CC2)cc1
InChIInChI=1S/C26H27F6N3O4S/c1-17-2-4-18(5-3-17)22-15-34(7-6-23(22)33-8-10-35(11-9-33)40(38,39)16-36)24(37)19-12-20(25(27,28)29)14-21(13-19)26(30,31)32/h2-5,12-14,16,22-23H,6-11,15H2,1H3
InChIKeyXMZVHWNHKAYVNC-UHFFFAOYSA-N
XLogP4.17
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.57
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 18001177
[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87993067
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 87992818
4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid
CID 91592236
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]-[(3R,4S)-3-(4-fluorophenyl)-4-morpholin-4-ylpiperidin-1-yl]methanone
CID 131724168
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 10210889
1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]pyrrolidin-3-one
CID 10163079
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone
CID 10120192
[3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone
CID 87993023
[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 10055178
N-[1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 139998658

Frequently Asked Questions

What is the IUPAC name of [4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde?
The IUPAC name of [4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde (CID 139998659) is [4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde.
What is the SMILES notation for [4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde?
The canonical SMILES for [4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde is Cc1ccc(C2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2N2CCN(S(=O)(=O)C=O)CC2)cc1.
What is the InChIKey of [4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde?
The InChIKey is XMZVHWNHKAYVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N3O4S/c1-17-2-4-18(5-3-17)22-15-34(7-6-23(22)33-8-10-35(11-9-33)40(38,39)16-36)24(37)19-12-20(25(27,28)29)14-21(13-19)26(30,31)32/h2-5,12-14,16,22-23H,6-11,15H2,1H3.
What are the key properties of [4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde?
[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde has a molecular weight of 591.57 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde is sourced from PubChem (CID 139998659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).