2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide

C23H30F6N4O2 — CID 91195120

IUPAC2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide
SMILESNC(=O)C(C(N)=O)C1CCC(CCN2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C23H30F6N4O2/c24-22(25,26)16-11-17(23(27,28)29)13-18(12-16)33-9-7-32(8-10-33)6-5-14-1-3-15(4-2-14)19(20(30)34)21(31)35/h11-15,19H,1-10H2,(H2,30,34)(H2,31,35)
InChIKeyJIWMEWKBKHXNQQ-UHFFFAOYSA-N
MW508.51 g/mol
LogP3.63
Rot. Bonds7

About 2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide

2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide (PubChem CID 91195120) has the molecular formula C23H30F6N4O2 and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide.

Molecular Properties

Compound Name2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide
PubChem CID91195120
Molecular FormulaC23H30F6N4O2
Molecular Weight508.51 g/mol
Exact Mass508.23
IUPAC Name2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide
SMILESNC(=O)C(C(N)=O)C1CCC(CCN2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C23H30F6N4O2/c24-22(25,26)16-11-17(23(27,28)29)13-18(12-16)33-9-7-32(8-10-33)6-5-14-1-3-15(4-2-14)19(20(30)34)21(31)35/h11-15,19H,1-10H2,(H2,30,34)(H2,31,35)
InChIKeyJIWMEWKBKHXNQQ-UHFFFAOYSA-N
XLogP3.63
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 87585240
[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]azanide
CID 154498491
2-methoxy-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 142781291
1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]ethanone
CID 157343351
2-cyano-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 142781315
2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide
CID 91168267
3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 162552386
2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 142781317
1-[4-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol
CID 143598597
3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(trifluoromethyl)benzamide
CID 141147106
4-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-methoxybutanamide
CID 91108973
2-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide
CID 90939048

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide?
The IUPAC name of 2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide (CID 91195120) is 2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide.
What is the SMILES notation for 2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide?
The canonical SMILES for 2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide is NC(=O)C(C(N)=O)C1CCC(CCN2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide?
The InChIKey is JIWMEWKBKHXNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F6N4O2/c24-22(25,26)16-11-17(23(27,28)29)13-18(12-16)33-9-7-32(8-10-33)6-5-14-1-3-15(4-2-14)19(20(30)34)21(31)35/h11-15,19H,1-10H2,(H2,30,34)(H2,31,35).
What are the key properties of 2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide?
2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide has a molecular weight of 508.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide is sourced from PubChem (CID 91195120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).