[1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate

C25H32F3N3O3 — CID 91183725

IUPAC[1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate
SMILESNC(=O)C1(OC(=O)C2CC=CC2)CCC(CCN2CCN(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H32F3N3O3/c26-20-15-19(16-21(27)22(20)28)31-13-11-30(12-14-31)10-7-17-5-8-25(9-6-17,24(29)33)34-23(32)18-3-1-2-4-18/h1-2,15-18H,3-14H2,(H2,29,33)
InChIKeyFJVGUXZAXMOXKF-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.54
Rot. Bonds7

About [1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate

[1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate (PubChem CID 91183725) has the molecular formula C25H32F3N3O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate
PubChem CID91183725
Molecular FormulaC25H32F3N3O3
Molecular Weight479.54 g/mol
Exact Mass479.24
IUPAC Name[1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate
SMILESNC(=O)C1(OC(=O)C2CC=CC2)CCC(CCN2CCN(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H32F3N3O3/c26-20-15-19(16-21(27)22(20)28)31-13-11-30(12-14-31)10-7-17-5-8-25(9-6-17,24(29)33)34-23(32)18-3-1-2-4-18/h1-2,15-18H,3-14H2,(H2,29,33)
InChIKeyFJVGUXZAXMOXKF-UHFFFAOYSA-N
XLogP3.54
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclohexanecarboxylate
CID 123821229
[1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate
CID 90806821
[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate
CID 123388023
[1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate
CID 123976300
4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 87585240
[1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 91585952
2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide
CID 91195120
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 68812324
[4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174545815
[1-carbamoyl-4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl] quinoline-4-carboxylate
CID 123298658
2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide
CID 91168267
[1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate
CID 91396311

Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate?
The IUPAC name of [1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate (CID 91183725) is [1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for [1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate?
The canonical SMILES for [1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate is NC(=O)C1(OC(=O)C2CC=CC2)CCC(CCN2CCN(c3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of [1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate?
The InChIKey is FJVGUXZAXMOXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O3/c26-20-15-19(16-21(27)22(20)28)31-13-11-30(12-14-31)10-7-17-5-8-25(9-6-17,24(29)33)34-23(32)18-3-1-2-4-18/h1-2,15-18H,3-14H2,(H2,29,33).
What are the key properties of [1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate?
[1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 91183725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).